REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3os7_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKDLWIKEEI IWSEHKCIRF AAGGYEALII PDVGGNVVEL KDTNKGVTIL DATA SEQUENCE RTPKKDLKFE DFKNRPQVYG LPVLFPPNRI DDGTFKLGDK TYKFPINEAK DATA SEQUENCE NNNYIHGFIK NSKWTVHKKK IDQDKALVEV VFDFTKENEA YKYFSHEFQF DATA SEQUENCE KLSYELSSKG LKQTTSVVNL SSEEXPLSVG YHSAFNVPFI EGSEDSNCRV DATA SEQUENCE KISIDKFWKQ DSRNLPTGES FAPTGEQKEY LENGVAVASH PIESLFSLKD DATA SEQUENCE IDVNGKTFRG ACIEDASKNT RVVYEXSSEY KYLVIWNDXG DKKYACIEPQ DATA SEQUENCE TSIINSPNVK LDRSVSGFKT LKPNESWSGV CKLYIEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.570 175.510 0.101 0.000 1.280 3 N CA 0.000 53.090 53.050 0.066 0.000 0.885 3 N CB 0.000 38.520 38.487 0.055 0.000 1.341 4 K N -0.420 120.042 120.400 0.103 0.000 2.362 4 K HA 0.001 4.321 4.320 -0.000 0.000 0.200 4 K C 0.964 177.717 176.600 0.255 0.000 1.046 4 K CA 2.173 58.545 56.287 0.143 0.000 0.952 4 K CB -0.548 32.011 32.500 0.098 0.000 0.753 4 K HN 0.900 nan 8.250 nan 0.000 0.466 5 D N -1.030 119.487 120.400 0.195 0.000 2.388 5 D HA 0.136 4.776 4.640 -0.000 0.000 0.221 5 D C -0.061 176.244 176.300 0.008 0.000 1.133 5 D CA -0.354 53.753 54.000 0.179 0.000 0.831 5 D CB -0.131 40.718 40.800 0.082 0.000 0.962 5 D HN 0.251 nan 8.370 nan 0.000 0.502 6 L N 2.300 123.583 121.223 0.100 0.000 2.294 6 L HA 0.528 4.868 4.340 -0.000 0.000 0.283 6 L C -1.347 175.618 176.870 0.157 0.000 1.015 6 L CA -0.440 54.402 54.840 0.005 0.000 0.831 6 L CB 0.447 42.537 42.059 0.052 0.000 1.217 6 L HN 0.194 nan 8.230 nan 0.000 0.420 7 W N 4.394 125.742 121.300 0.080 0.000 3.057 7 W HA 0.552 5.212 4.660 -0.000 0.000 0.328 7 W C -2.214 174.375 176.519 0.118 0.000 1.232 7 W CA -1.064 56.329 57.345 0.080 0.000 1.187 7 W CB 0.808 30.303 29.460 0.058 0.000 1.417 7 W HN 0.283 nan 8.180 nan 0.000 0.569 8 I N 2.129 122.994 120.570 0.491 0.000 2.534 8 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 8 I C -0.655 175.706 176.117 0.406 0.000 1.077 8 I CA -0.717 60.822 61.300 0.399 0.000 1.051 8 I CB 2.433 40.553 38.000 0.200 0.000 1.234 8 I HN 0.364 nan 8.210 nan 0.000 0.425 9 K N 5.969 126.629 120.400 0.434 0.000 2.463 9 K HA 0.388 4.708 4.320 -0.000 0.000 0.255 9 K C -1.008 175.712 176.600 0.200 0.000 0.942 9 K CA -0.534 55.909 56.287 0.261 0.000 0.814 9 K CB 2.081 34.700 32.500 0.199 0.000 1.122 9 K HN 0.639 nan 8.250 nan 0.000 0.425 10 E N 4.412 124.691 120.200 0.132 0.000 2.174 10 E HA 0.111 4.461 4.350 -0.000 0.000 0.282 10 E C -1.029 175.622 176.600 0.085 0.000 0.992 10 E CA -0.293 56.174 56.400 0.111 0.000 0.803 10 E CB 0.878 30.633 29.700 0.091 0.000 1.090 10 E HN 0.710 nan 8.360 nan 0.000 0.396 11 E N 3.928 124.180 120.200 0.086 0.000 2.460 11 E HA 0.366 4.716 4.350 -0.000 0.000 0.277 11 E C -0.871 175.768 176.600 0.066 0.000 1.010 11 E CA -0.914 55.521 56.400 0.058 0.000 0.838 11 E CB 0.751 30.476 29.700 0.041 0.000 1.448 11 E HN 0.256 nan 8.360 nan 0.000 0.462 12 I N 1.495 122.093 120.570 0.046 0.000 2.392 12 I HA 0.495 4.665 4.170 -0.000 0.000 0.295 12 I C 0.110 176.258 176.117 0.051 0.000 0.985 12 I CA -0.800 60.535 61.300 0.058 0.000 1.221 12 I CB 0.947 38.968 38.000 0.034 0.000 1.366 12 I HN 0.621 nan 8.210 nan 0.000 0.467 13 I N 4.600 125.234 120.570 0.107 0.000 2.828 13 I HA 0.369 4.539 4.170 -0.000 0.000 0.302 13 I C -0.866 175.406 176.117 0.258 0.000 1.101 13 I CA -0.273 61.056 61.300 0.048 0.000 1.031 13 I CB 1.787 39.762 38.000 -0.041 0.000 1.231 13 I HN 0.569 nan 8.210 nan 0.000 0.427 14 W N 6.380 127.738 121.300 0.097 0.000 5.770 14 W HA -0.301 4.359 4.660 -0.000 0.000 0.389 14 W C 1.230 177.806 176.519 0.095 0.000 1.469 14 W CA 1.066 58.491 57.345 0.133 0.000 0.975 14 W CB -2.041 27.562 29.460 0.238 0.000 2.622 14 W HN 0.930 nan 8.180 nan 0.000 1.500 15 S N -2.250 113.565 115.700 0.192 0.000 1.891 15 S HA -0.336 4.134 4.470 -0.000 0.000 0.224 15 S C 0.898 175.503 174.600 0.008 0.000 0.993 15 S CA 2.316 60.567 58.200 0.084 0.000 1.595 15 S CB -0.872 62.375 63.200 0.079 0.000 2.103 15 S HN 0.708 nan 8.310 nan 0.000 0.555 16 E N 0.123 120.282 120.200 -0.068 0.000 2.789 16 E HA 0.234 4.584 4.350 -0.000 0.000 0.217 16 E C -0.315 176.037 176.600 -0.413 0.000 0.970 16 E CA -0.493 55.759 56.400 -0.246 0.000 1.201 16 E CB 0.373 29.874 29.700 -0.332 0.000 1.069 16 E HN 0.615 nan 8.360 nan 0.000 0.499 17 H N 1.563 120.637 119.070 0.007 0.000 2.469 17 H HA 0.384 4.940 4.556 -0.000 0.000 0.342 17 H C -0.492 174.897 175.328 0.102 0.000 1.115 17 H CA -0.802 55.270 56.048 0.040 0.000 1.204 17 H CB 1.743 31.541 29.762 0.059 0.000 1.492 17 H HN -0.039 nan 8.280 nan 0.000 0.499 18 K N 1.939 122.468 120.400 0.214 0.000 2.270 18 K HA 0.318 4.638 4.320 -0.000 0.000 0.276 18 K C 0.020 176.747 176.600 0.211 0.000 1.023 18 K CA -0.192 56.199 56.287 0.173 0.000 0.955 18 K CB 0.607 33.191 32.500 0.140 0.000 0.975 18 K HN 0.624 nan 8.250 nan 0.000 0.471 19 C N 1.022 120.424 119.300 0.171 0.000 2.994 19 C HA 0.671 5.131 4.460 -0.000 0.000 0.304 19 C C -0.887 174.196 174.990 0.155 0.000 1.273 19 C CA -1.168 57.953 59.018 0.172 0.000 1.537 19 C CB 0.666 28.497 27.740 0.152 0.000 2.001 19 C HN 0.592 nan 8.230 nan 0.000 0.471 20 I N 2.245 122.917 120.570 0.171 0.000 2.389 20 I HA 0.513 4.683 4.170 -0.000 0.000 0.288 20 I C 0.155 176.452 176.117 0.300 0.000 0.999 20 I CA -0.160 61.258 61.300 0.196 0.000 1.129 20 I CB 1.242 39.315 38.000 0.123 0.000 1.288 20 I HN 0.850 nan 8.210 nan 0.000 0.444 21 R N 6.529 127.226 120.500 0.328 0.000 2.346 21 R HA 0.675 5.015 4.340 -0.000 0.000 0.311 21 R C -1.395 175.178 176.300 0.454 0.000 0.983 21 R CA -0.374 55.947 56.100 0.367 0.000 0.880 21 R CB 1.193 31.727 30.300 0.390 0.000 1.100 21 R HN 0.483 nan 8.270 nan 0.000 0.453 22 F N 0.905 120.798 119.950 -0.095 0.000 2.601 22 F HA 0.837 5.364 4.527 0.000 0.000 0.309 22 F C -1.529 173.924 175.800 -0.580 0.000 1.089 22 F CA -1.433 56.387 58.000 -0.300 0.000 0.940 22 F CB 1.595 40.525 39.000 -0.115 0.000 1.273 22 F HN 0.515 nan 8.300 nan 0.000 0.450 23 A N 1.645 124.008 122.820 -0.761 0.000 2.488 23 A HA 1.006 5.326 4.320 -0.000 0.000 0.298 23 A C -1.435 175.872 177.584 -0.460 0.000 1.044 23 A CA -0.215 51.316 52.037 -0.845 0.000 0.693 23 A CB 1.306 19.325 19.000 -1.635 0.000 1.272 23 A HN 2.263 nan 8.150 nan 0.000 0.402 24 A N 0.398 123.081 122.820 -0.229 0.000 2.577 24 A HA 0.727 5.047 4.320 -0.000 0.000 0.297 24 A C 0.656 178.250 177.584 0.017 0.000 1.060 24 A CA 0.217 52.203 52.037 -0.086 0.000 0.697 24 A CB 0.444 19.427 19.000 -0.028 0.000 1.281 24 A HN 2.773 nan 8.150 nan 0.000 0.402 25 G N 0.105 108.925 108.800 0.032 0.000 2.258 25 G HA2 0.195 4.155 3.960 -0.000 0.000 0.274 25 G HA3 0.195 4.155 3.960 -0.000 0.000 0.274 25 G C 1.755 176.695 174.900 0.067 0.000 1.021 25 G CA 1.698 46.846 45.100 0.079 0.000 0.798 25 G HN 2.992 nan 8.290 nan 0.000 0.507 26 G N -2.712 106.082 108.800 -0.009 0.000 2.199 26 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 26 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 26 G C 0.358 175.134 174.900 -0.208 0.000 0.982 26 G CA 0.767 45.800 45.100 -0.111 0.000 0.632 26 G HN 1.242 nan 8.290 nan 0.000 0.529 27 Y N 0.648 120.883 120.300 -0.108 0.000 2.376 27 Y HA 0.685 5.235 4.550 -0.000 0.000 0.325 27 Y C 0.615 176.368 175.900 -0.245 0.000 1.199 27 Y CA -0.400 57.611 58.100 -0.148 0.000 1.206 27 Y CB 1.368 39.742 38.460 -0.144 0.000 1.229 27 Y HN 0.215 nan 8.280 nan 0.000 0.480 28 E N 1.096 121.238 120.200 -0.098 0.000 2.292 28 E HA 0.774 5.124 4.350 -0.000 0.000 0.272 28 E C -1.785 174.618 176.600 -0.329 0.000 0.881 28 E CA -0.824 55.413 56.400 -0.272 0.000 0.754 28 E CB 1.576 31.183 29.700 -0.155 0.000 1.201 28 E HN 0.741 nan 8.360 nan 0.000 0.425 29 A N 3.184 125.642 122.820 -0.604 0.000 2.430 29 A HA 0.796 5.116 4.320 -0.000 0.000 0.300 29 A C -1.824 175.505 177.584 -0.425 0.000 1.124 29 A CA -0.706 50.938 52.037 -0.656 0.000 0.766 29 A CB 1.546 19.861 19.000 -1.141 0.000 1.328 29 A HN 0.446 nan 8.150 nan 0.000 0.424 30 L N 1.175 122.275 121.223 -0.205 0.000 2.438 30 L HA 0.750 5.090 4.340 -0.000 0.000 0.270 30 L C -1.286 175.613 176.870 0.048 0.000 0.972 30 L CA -0.293 54.542 54.840 -0.008 0.000 0.831 30 L CB 1.381 43.414 42.059 -0.043 0.000 1.273 30 L HN 0.725 nan 8.230 nan 0.000 0.405 31 I N 5.216 125.886 120.570 0.166 0.000 2.569 31 I HA 0.530 4.700 4.170 -0.000 0.000 0.296 31 I C -1.090 175.114 176.117 0.145 0.000 1.028 31 I CA -0.755 60.621 61.300 0.125 0.000 1.082 31 I CB 1.682 39.761 38.000 0.132 0.000 1.264 31 I HN 0.475 nan 8.210 nan 0.000 0.429 32 I N 9.036 129.700 120.570 0.158 0.000 2.460 32 I HA 0.287 4.457 4.170 -0.000 0.000 0.277 32 I C -1.968 174.279 176.117 0.217 0.000 1.057 32 I CA -2.239 59.207 61.300 0.243 0.000 1.179 32 I CB 0.353 38.579 38.000 0.377 0.000 1.329 32 I HN 0.365 nan 8.210 nan 0.000 0.478 33 P HA -0.143 nan 4.420 nan 0.000 0.216 33 P C 0.999 178.490 177.300 0.317 0.000 1.153 33 P CA 1.336 64.587 63.100 0.251 0.000 0.858 33 P CB 0.451 32.314 31.700 0.271 0.000 0.789 34 D N -1.249 119.351 120.400 0.335 0.000 2.263 34 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 34 D C 0.285 176.772 176.300 0.311 0.000 0.971 34 D CA 0.896 55.116 54.000 0.367 0.000 0.867 34 D CB -0.060 40.997 40.800 0.429 0.000 0.929 34 D HN 0.051 nan 8.370 nan 0.000 0.492 35 V N -0.243 119.804 119.914 0.222 0.000 2.276 35 V HA 0.467 4.587 4.120 -0.000 0.000 0.268 35 V C 1.037 177.107 176.094 -0.040 0.000 1.032 35 V CA -0.165 62.146 62.300 0.017 0.000 0.810 35 V CB 0.839 32.510 31.823 -0.253 0.000 1.060 35 V HN 0.238 nan 8.190 nan 0.000 0.446 36 G N 2.891 111.685 108.800 -0.010 0.000 2.155 36 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.257 36 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.257 36 G C 1.072 175.436 174.900 -0.893 0.000 0.983 36 G CA 0.258 45.191 45.100 -0.280 0.000 0.676 36 G HN 2.167 nan 8.290 nan 0.000 0.528 37 G N -0.704 107.686 108.800 -0.682 0.000 2.341 37 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.292 37 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.292 37 G C 0.186 174.939 174.900 -0.245 0.000 1.021 37 G CA 0.824 45.628 45.100 -0.493 0.000 0.905 37 G HN 1.361 nan 8.290 nan 0.000 0.508 38 N N -0.021 118.622 118.700 -0.095 0.000 2.430 38 N HA 0.270 5.010 4.740 -0.000 0.000 0.265 38 N C 0.552 176.076 175.510 0.024 0.000 1.100 38 N CA -0.226 52.831 53.050 0.012 0.000 0.961 38 N CB 1.115 39.683 38.487 0.135 0.000 1.075 38 N HN 0.062 nan 8.380 nan 0.000 0.478 39 V N 5.511 125.386 119.914 -0.064 0.000 2.381 39 V HA -0.012 4.108 4.120 -0.000 0.000 0.257 39 V C 1.651 177.693 176.094 -0.086 0.000 1.057 39 V CA -0.194 62.020 62.300 -0.145 0.000 1.013 39 V CB 0.266 31.856 31.823 -0.388 0.000 1.069 39 V HN 0.614 nan 8.190 nan 0.000 0.484 40 V N 1.423 121.303 119.914 -0.057 0.000 3.506 40 V HA 0.362 4.482 4.120 -0.000 0.000 0.263 40 V C 0.584 176.617 176.094 -0.100 0.000 1.203 40 V CA 0.530 62.794 62.300 -0.061 0.000 1.133 40 V CB -0.113 31.640 31.823 -0.118 0.000 0.802 40 V HN 0.791 nan 8.190 nan 0.000 0.459 41 E N 0.181 120.307 120.200 -0.124 0.000 2.308 41 E HA 0.617 4.967 4.350 -0.000 0.000 0.275 41 E C -2.061 174.443 176.600 -0.160 0.000 0.890 41 E CA -0.803 55.522 56.400 -0.125 0.000 0.754 41 E CB 2.484 32.114 29.700 -0.117 0.000 1.207 41 E HN 0.265 nan 8.360 nan 0.000 0.426 42 L N 5.064 126.211 121.223 -0.127 0.000 2.491 42 L HA 0.472 4.812 4.340 -0.000 0.000 0.267 42 L C -1.647 175.206 176.870 -0.028 0.000 0.971 42 L CA -0.185 54.586 54.840 -0.115 0.000 0.857 42 L CB 1.053 43.040 42.059 -0.120 0.000 1.226 42 L HN 0.541 nan 8.230 nan 0.000 0.408 43 K N 1.584 121.977 120.400 -0.013 0.000 2.480 43 K HA 0.666 4.986 4.320 -0.000 0.000 0.258 43 K C -1.569 175.008 176.600 -0.038 0.000 0.990 43 K CA -0.887 55.397 56.287 -0.005 0.000 0.857 43 K CB 2.394 34.879 32.500 -0.025 0.000 1.384 43 K HN 0.333 nan 8.250 nan 0.000 0.446 44 D N 1.760 122.092 120.400 -0.113 0.000 2.420 44 D HA 0.077 4.717 4.640 -0.000 0.000 0.255 44 D C 0.593 176.815 176.300 -0.129 0.000 1.185 44 D CA -0.380 53.470 54.000 -0.249 0.000 0.904 44 D CB 1.591 42.125 40.800 -0.444 0.000 1.102 44 D HN 0.706 nan 8.370 nan 0.000 0.534 45 T N 1.317 115.818 114.554 -0.088 0.000 2.833 45 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 45 T C 1.374 176.049 174.700 -0.042 0.000 1.054 45 T CA 0.749 62.824 62.100 -0.043 0.000 1.135 45 T CB 0.063 68.922 68.868 -0.016 0.000 0.869 45 T HN 0.150 nan 8.240 nan 0.000 0.466 46 N N 1.544 120.208 118.700 -0.060 0.000 2.309 46 N HA 0.037 4.777 4.740 -0.000 0.000 0.182 46 N C 1.657 177.139 175.510 -0.046 0.000 1.018 46 N CA 0.851 53.873 53.050 -0.048 0.000 0.876 46 N CB -0.135 38.320 38.487 -0.053 0.000 0.972 46 N HN 0.581 nan 8.380 nan 0.000 0.434 47 K N -0.413 119.949 120.400 -0.063 0.000 2.400 47 K HA 0.145 4.465 4.320 -0.000 0.000 0.194 47 K C 0.662 177.260 176.600 -0.004 0.000 1.033 47 K CA 0.369 56.634 56.287 -0.037 0.000 1.021 47 K CB 0.412 32.879 32.500 -0.055 0.000 0.808 47 K HN 0.141 nan 8.250 nan 0.000 0.505 48 G N 1.686 110.481 108.800 -0.008 0.000 2.176 48 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.252 48 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.252 48 G C -0.112 174.818 174.900 0.049 0.000 1.024 48 G CA 0.032 45.140 45.100 0.014 0.000 0.755 48 G HN 0.123 nan 8.290 nan 0.000 0.507 49 V N 0.239 120.181 119.914 0.047 0.000 2.435 49 V HA 0.783 4.903 4.120 -0.000 0.000 0.290 49 V C 0.434 176.570 176.094 0.070 0.000 1.030 49 V CA 0.231 62.598 62.300 0.111 0.000 0.881 49 V CB 1.970 33.845 31.823 0.087 0.000 0.983 49 V HN 0.474 nan 8.190 nan 0.000 0.445 50 T N 5.285 119.908 114.554 0.115 0.000 2.833 50 T HA 0.522 4.872 4.350 -0.000 0.000 0.297 50 T C 0.828 175.590 174.700 0.104 0.000 1.015 50 T CA -0.347 61.796 62.100 0.072 0.000 0.963 50 T CB 0.614 69.510 68.868 0.046 0.000 0.955 50 T HN 0.429 nan 8.240 nan 0.000 0.449 51 I N 4.156 124.755 120.570 0.049 0.000 2.277 51 I HA 0.161 4.331 4.170 -0.000 0.000 0.243 51 I C 0.617 176.768 176.117 0.058 0.000 1.094 51 I CA 0.696 62.030 61.300 0.057 0.000 1.393 51 I CB 0.121 38.131 38.000 0.016 0.000 1.078 51 I HN 0.406 nan 8.210 nan 0.000 0.417 52 L N 1.061 122.252 121.223 -0.054 0.000 2.325 52 L HA 0.340 4.680 4.340 -0.000 0.000 0.279 52 L C 0.559 177.398 176.870 -0.051 0.000 1.054 52 L CA -0.495 54.251 54.840 -0.156 0.000 0.804 52 L CB 1.107 43.039 42.059 -0.212 0.000 1.200 52 L HN 0.112 nan 8.230 nan 0.000 0.436 53 R N 1.558 122.034 120.500 -0.039 0.000 2.370 53 R HA 0.195 4.535 4.340 -0.000 0.000 0.309 53 R C -0.988 175.397 176.300 0.143 0.000 1.059 53 R CA 0.052 56.173 56.100 0.035 0.000 0.981 53 R CB 0.389 30.650 30.300 -0.066 0.000 0.972 53 R HN 0.604 nan 8.270 nan 0.000 0.437 54 T N 7.019 121.637 114.554 0.106 0.000 2.823 54 T HA 0.340 4.690 4.350 -0.000 0.000 0.279 54 T C -2.460 172.148 174.700 -0.153 0.000 0.998 54 T CA -1.553 60.528 62.100 -0.032 0.000 0.994 54 T CB 1.827 70.637 68.868 -0.097 0.000 0.960 54 T HN 0.471 nan 8.240 nan 0.000 0.448 55 P HA 0.110 nan 4.420 nan 0.000 0.264 55 P C -0.129 176.996 177.300 -0.292 0.000 1.183 55 P CA -0.043 62.643 63.100 -0.690 0.000 0.763 55 P CB 0.423 31.681 31.700 -0.736 0.000 0.807 56 K N 1.492 121.804 120.400 -0.146 0.000 2.180 56 K HA 0.035 4.355 4.320 -0.000 0.000 0.251 56 K C 1.664 178.209 176.600 -0.092 0.000 1.014 56 K CA -0.387 55.852 56.287 -0.081 0.000 0.913 56 K CB 0.382 32.876 32.500 -0.010 0.000 1.008 56 K HN 0.229 nan 8.250 nan 0.000 0.490 57 K N 0.389 120.736 120.400 -0.088 0.000 2.152 57 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 57 K C 1.148 177.738 176.600 -0.017 0.000 1.048 57 K CA 1.987 58.216 56.287 -0.096 0.000 0.933 57 K CB -0.842 31.610 32.500 -0.079 0.000 0.721 57 K HN 0.887 nan 8.250 nan 0.000 0.447 58 D N -0.057 120.354 120.400 0.019 0.000 2.347 58 D HA -0.030 4.610 4.640 -0.000 0.000 0.215 58 D C 0.683 177.052 176.300 0.115 0.000 0.976 58 D CA -0.145 53.893 54.000 0.063 0.000 0.884 58 D CB -0.358 40.471 40.800 0.048 0.000 0.915 58 D HN 0.367 nan 8.370 nan 0.000 0.526 59 L N 1.738 123.040 121.223 0.131 0.000 2.410 59 L HA 0.141 4.481 4.340 -0.000 0.000 0.273 59 L C 0.208 177.270 176.870 0.321 0.000 1.144 59 L CA -0.168 54.777 54.840 0.176 0.000 0.863 59 L CB 0.480 42.610 42.059 0.118 0.000 1.140 59 L HN -0.208 nan 8.230 nan 0.000 0.463 60 K N 4.244 124.758 120.400 0.190 0.000 2.295 60 K HA 0.001 4.321 4.320 -0.000 0.000 0.270 60 K C 0.796 177.309 176.600 -0.146 0.000 1.011 60 K CA -0.147 56.223 56.287 0.138 0.000 0.953 60 K CB 0.632 33.182 32.500 0.083 0.000 0.956 60 K HN 0.599 nan 8.250 nan 0.000 0.477 61 F N 2.355 121.893 119.950 -0.687 0.000 2.091 61 F HA -0.285 4.242 4.527 -0.000 0.000 0.299 61 F C 2.164 177.653 175.800 -0.520 0.000 1.103 61 F CA 2.004 59.301 58.000 -1.171 0.000 1.228 61 F CB 0.026 38.460 39.000 -0.943 0.000 0.984 61 F HN 0.675 nan 8.300 nan 0.000 0.477 62 E N 0.466 120.537 120.200 -0.215 0.000 2.110 62 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 62 E C 1.810 178.269 176.600 -0.234 0.000 0.988 62 E CA 1.745 58.030 56.400 -0.191 0.000 0.804 62 E CB -0.430 29.267 29.700 -0.004 0.000 0.745 62 E HN 0.447 nan 8.360 nan 0.000 0.458 63 D N -0.727 119.581 120.400 -0.152 0.000 2.183 63 D HA -0.127 4.513 4.640 -0.000 0.000 0.203 63 D C 1.581 177.836 176.300 -0.074 0.000 0.969 63 D CA 0.520 54.475 54.000 -0.075 0.000 0.842 63 D CB -0.286 40.519 40.800 0.009 0.000 0.957 63 D HN 0.218 nan 8.370 nan 0.000 0.484 64 F N 2.225 121.959 119.950 -0.361 0.000 2.084 64 F HA -0.096 4.431 4.527 -0.000 0.000 0.296 64 F C 2.180 177.723 175.800 -0.429 0.000 1.111 64 F CA 1.323 59.088 58.000 -0.392 0.000 1.224 64 F CB -0.219 38.415 39.000 -0.609 0.000 0.991 64 F HN -0.231 nan 8.300 nan 0.000 0.471 65 K N 0.033 119.914 120.400 -0.865 0.000 2.147 65 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 65 K C 1.681 177.996 176.600 -0.474 0.000 1.049 65 K CA 1.671 57.462 56.287 -0.828 0.000 0.936 65 K CB -0.239 31.769 32.500 -0.820 0.000 0.722 65 K HN 0.221 nan 8.250 nan 0.000 0.446 66 N N 0.489 118.990 118.700 -0.331 0.000 2.409 66 N HA -0.082 4.658 4.740 -0.000 0.000 0.179 66 N C 0.217 175.624 175.510 -0.171 0.000 1.032 66 N CA 0.705 53.638 53.050 -0.195 0.000 0.898 66 N CB 0.277 38.691 38.487 -0.123 0.000 0.971 66 N HN 0.134 nan 8.380 nan 0.000 0.441 67 R N 0.438 120.824 120.500 -0.189 0.000 2.684 67 R HA 0.162 4.502 4.340 -0.000 0.000 0.252 67 R C -2.282 173.940 176.300 -0.131 0.000 1.628 67 R CA -0.891 55.129 56.100 -0.133 0.000 1.622 67 R CB 0.988 31.263 30.300 -0.042 0.000 1.418 67 R HN -0.036 nan 8.270 nan 0.000 0.697 68 P HA -0.104 nan 4.420 nan 0.000 0.240 68 P C 0.870 178.114 177.300 -0.093 0.000 1.190 68 P CA 0.478 63.386 63.100 -0.320 0.000 0.781 68 P CB 0.407 31.700 31.700 -0.678 0.000 0.931 69 Q N 0.943 120.603 119.800 -0.233 0.000 2.437 69 Q HA -0.029 4.311 4.340 -0.000 0.000 0.210 69 Q C 1.459 177.261 176.000 -0.330 0.000 0.972 69 Q CA 1.363 56.931 55.803 -0.392 0.000 0.903 69 Q CB -1.238 27.036 28.738 -0.773 0.000 0.967 69 Q HN 0.269 nan 8.270 nan 0.000 0.486 70 V N -3.352 116.451 119.914 -0.186 0.000 3.514 70 V HA 0.328 4.448 4.120 -0.000 0.000 0.301 70 V C -0.314 175.434 176.094 -0.577 0.000 1.346 70 V CA -0.526 61.645 62.300 -0.215 0.000 1.156 70 V CB -1.137 30.547 31.823 -0.233 0.000 1.029 70 V HN 0.087 nan 8.190 nan 0.000 0.428 71 Y N 0.057 120.372 120.300 0.025 0.000 2.512 71 Y HA 0.784 5.334 4.550 -0.000 0.000 0.348 71 Y C 1.109 177.023 175.900 0.022 0.000 0.990 71 Y CA -0.126 57.983 58.100 0.016 0.000 1.033 71 Y CB 1.648 40.176 38.460 0.112 0.000 1.259 71 Y HN 0.382 nan 8.280 nan 0.000 0.461 72 G N 1.524 110.389 108.800 0.109 0.000 2.611 72 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.301 72 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.301 72 G C -0.802 174.066 174.900 -0.053 0.000 1.233 72 G CA 0.142 45.238 45.100 -0.006 0.000 0.993 72 G HN 0.661 nan 8.290 nan 0.000 0.553 73 L N 1.853 123.083 121.223 0.012 0.000 2.445 73 L HA 0.386 4.726 4.340 -0.000 0.000 0.252 73 L C -2.451 174.573 176.870 0.255 0.000 1.105 73 L CA -1.629 53.275 54.840 0.106 0.000 0.943 73 L CB 1.963 44.053 42.059 0.051 0.000 1.277 73 L HN 0.201 nan 8.230 nan 0.000 0.465 74 P HA 0.082 nan 4.420 nan 0.000 0.287 74 P C -0.141 177.132 177.300 -0.046 0.000 1.307 74 P CA -0.042 63.086 63.100 0.047 0.000 0.777 74 P CB 1.498 33.176 31.700 -0.037 0.000 0.883 75 V N 6.146 125.908 119.914 -0.252 0.000 2.530 75 V HA 0.244 4.364 4.120 -0.000 0.000 0.282 75 V C -0.368 175.473 176.094 -0.420 0.000 1.048 75 V CA -0.207 61.714 62.300 -0.633 0.000 0.997 75 V CB 0.003 31.488 31.823 -0.564 0.000 0.987 75 V HN 0.307 nan 8.190 nan 0.000 0.477 76 L N 7.285 128.276 121.223 -0.386 0.000 2.346 76 L HA 0.617 4.957 4.340 -0.000 0.000 0.276 76 L C -1.029 175.763 176.870 -0.130 0.000 1.006 76 L CA -0.542 54.170 54.840 -0.214 0.000 0.817 76 L CB 1.800 43.799 42.059 -0.100 0.000 1.272 76 L HN 0.683 nan 8.230 nan 0.000 0.421 77 F N 5.385 125.116 119.950 -0.365 0.000 3.361 77 F HA 0.463 4.990 4.527 -0.000 0.000 0.390 77 F C -2.723 172.857 175.800 -0.367 0.000 1.251 77 F CA -1.982 55.783 58.000 -0.391 0.000 1.260 77 F CB 1.282 39.945 39.000 -0.561 0.000 1.847 77 F HN 0.157 nan 8.300 nan 0.000 0.673 78 P HA 0.392 nan 4.420 nan 0.000 0.279 78 P C -3.001 174.252 177.300 -0.078 0.000 1.252 78 P CA -1.968 61.008 63.100 -0.207 0.000 0.811 78 P CB 1.096 32.668 31.700 -0.213 0.000 1.035 79 P HA -0.025 nan 4.420 nan 0.000 0.271 79 P C 0.470 177.782 177.300 0.020 0.000 1.220 79 P CA 0.553 63.689 63.100 0.060 0.000 0.768 79 P CB 0.222 31.946 31.700 0.040 0.000 0.848 80 N N 2.160 120.912 118.700 0.086 0.000 3.558 80 N HA -0.197 4.543 4.740 -0.000 0.000 0.226 80 N C -0.365 174.966 175.510 -0.298 0.000 0.886 80 N CA 0.507 53.419 53.050 -0.230 0.000 0.948 80 N CB -0.501 37.920 38.487 -0.111 0.000 0.896 80 N HN 0.478 nan 8.380 nan 0.000 0.604 81 R N 0.521 120.871 120.500 -0.249 0.000 2.410 81 R HA 0.534 4.874 4.340 -0.000 0.000 0.288 81 R C -0.311 175.916 176.300 -0.122 0.000 1.051 81 R CA -0.482 55.498 56.100 -0.199 0.000 1.021 81 R CB 0.671 30.863 30.300 -0.180 0.000 1.032 81 R HN 0.318 nan 8.270 nan 0.000 0.481 82 I N 2.250 122.799 120.570 -0.035 0.000 2.355 82 I HA 0.081 4.251 4.170 -0.000 0.000 0.288 82 I C -0.121 176.001 176.117 0.008 0.000 0.999 82 I CA -1.101 60.202 61.300 0.005 0.000 1.163 82 I CB 1.169 39.254 38.000 0.141 0.000 1.316 82 I HN 0.563 nan 8.210 nan 0.000 0.454 83 D N 6.609 126.989 120.400 -0.034 0.000 2.502 83 D HA -0.097 4.543 4.640 -0.000 0.000 0.249 83 D C 0.429 176.721 176.300 -0.014 0.000 1.188 83 D CA 1.032 55.013 54.000 -0.031 0.000 0.890 83 D CB 0.403 41.175 40.800 -0.048 0.000 1.140 83 D HN 0.496 nan 8.370 nan 0.000 0.505 84 D N 3.022 123.417 120.400 -0.008 0.000 3.059 84 D HA -0.187 4.453 4.640 -0.000 0.000 0.220 84 D C 1.048 177.347 176.300 -0.000 0.000 1.169 84 D CA 1.432 55.428 54.000 -0.007 0.000 0.902 84 D CB -1.460 39.327 40.800 -0.021 0.000 1.116 84 D HN 0.808 nan 8.370 nan 0.000 0.417 85 G N -0.626 108.198 108.800 0.040 0.000 2.225 85 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.267 85 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.267 85 G C 0.288 175.078 174.900 -0.184 0.000 1.024 85 G CA 1.204 46.339 45.100 0.058 0.000 0.784 85 G HN 0.830 nan 8.290 nan 0.000 0.507 86 T N -0.792 113.680 114.554 -0.137 0.000 2.916 86 T HA 0.773 5.123 4.350 -0.000 0.000 0.305 86 T C -0.844 173.826 174.700 -0.050 0.000 1.119 86 T CA 0.063 62.022 62.100 -0.236 0.000 1.008 86 T CB 1.382 70.141 68.868 -0.181 0.000 1.129 86 T HN 1.480 nan 8.240 nan 0.000 0.480 87 F N 0.496 120.334 119.950 -0.188 0.000 2.741 87 F HA 0.788 5.315 4.527 -0.000 0.000 0.313 87 F C -1.519 174.279 175.800 -0.004 0.000 1.153 87 F CA -1.290 56.636 58.000 -0.124 0.000 0.931 87 F CB 1.174 40.061 39.000 -0.189 0.000 1.335 87 F HN 0.412 nan 8.300 nan 0.000 0.460 88 K N 1.342 121.853 120.400 0.184 0.000 2.203 88 K HA 0.734 5.054 4.320 -0.000 0.000 0.251 88 K C -1.964 174.839 176.600 0.338 0.000 0.944 88 K CA -1.080 55.299 56.287 0.154 0.000 0.829 88 K CB 2.626 35.165 32.500 0.066 0.000 1.125 88 K HN 0.683 nan 8.250 nan 0.000 0.430 89 L N 1.886 123.317 121.223 0.347 0.000 2.372 89 L HA 0.382 4.722 4.340 -0.000 0.000 0.273 89 L C 0.312 177.314 176.870 0.219 0.000 0.989 89 L CA 0.635 55.689 54.840 0.357 0.000 0.841 89 L CB 1.020 43.392 42.059 0.522 0.000 1.225 89 L HN 0.936 nan 8.230 nan 0.000 0.414 90 G N 4.414 113.307 108.800 0.155 0.000 2.611 90 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.301 90 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.301 90 G C 0.319 175.258 174.900 0.064 0.000 1.233 90 G CA 0.692 45.851 45.100 0.098 0.000 0.993 90 G HN 1.007 nan 8.290 nan 0.000 0.553 91 D N 0.443 120.867 120.400 0.039 0.000 2.325 91 D HA 0.361 5.001 4.640 -0.000 0.000 0.225 91 D C 0.806 177.091 176.300 -0.025 0.000 1.096 91 D CA 0.891 54.894 54.000 0.006 0.000 0.844 91 D CB 0.287 41.086 40.800 -0.002 0.000 0.925 91 D HN 0.478 nan 8.370 nan 0.000 0.513 92 K N -0.079 120.310 120.400 -0.019 0.000 2.156 92 K HA 0.505 4.825 4.320 -0.000 0.000 0.271 92 K C -0.633 175.864 176.600 -0.172 0.000 0.995 92 K CA -0.533 55.680 56.287 -0.124 0.000 0.890 92 K CB 0.938 33.350 32.500 -0.147 0.000 1.073 92 K HN 0.153 nan 8.250 nan 0.000 0.454 93 T N 4.423 118.809 114.554 -0.281 0.000 2.771 93 T HA 0.432 4.782 4.350 -0.000 0.000 0.281 93 T C -1.049 173.348 174.700 -0.505 0.000 0.982 93 T CA -0.184 61.741 62.100 -0.291 0.000 0.978 93 T CB 0.215 68.964 68.868 -0.198 0.000 0.930 93 T HN 0.556 nan 8.240 nan 0.000 0.447 94 Y N 2.156 122.131 120.300 -0.543 0.000 2.330 94 Y HA 0.528 5.078 4.550 -0.000 0.000 0.336 94 Y C 0.559 176.012 175.900 -0.746 0.000 1.036 94 Y CA -0.701 57.003 58.100 -0.660 0.000 1.125 94 Y CB 1.358 39.117 38.460 -1.168 0.000 1.194 94 Y HN 0.385 nan 8.280 nan 0.000 0.469 95 K N 4.283 124.449 120.400 -0.390 0.000 2.578 95 K HA 0.484 4.804 4.320 -0.000 0.000 0.250 95 K C -2.077 174.471 176.600 -0.086 0.000 0.955 95 K CA -0.498 55.596 56.287 -0.321 0.000 0.825 95 K CB 0.781 33.205 32.500 -0.127 0.000 1.151 95 K HN 0.418 nan 8.250 nan 0.000 0.432 96 F N 3.045 122.928 119.950 -0.112 0.000 2.492 96 F HA 0.486 5.013 4.527 -0.000 0.000 0.327 96 F C -1.918 173.726 175.800 -0.261 0.000 1.079 96 F CA -3.020 54.787 58.000 -0.322 0.000 0.967 96 F CB 0.584 39.201 39.000 -0.638 0.000 1.169 96 F HN 0.375 nan 8.300 nan 0.000 0.472 97 P HA 0.096 nan 4.420 nan 0.000 0.268 97 P C -0.265 177.101 177.300 0.109 0.000 1.205 97 P CA -0.150 62.906 63.100 -0.072 0.000 0.771 97 P CB 0.393 31.984 31.700 -0.182 0.000 0.858 98 I N 4.032 124.654 120.570 0.087 0.000 2.517 98 I HA -0.025 4.145 4.170 -0.000 0.000 0.285 98 I C 1.318 177.476 176.117 0.069 0.000 1.106 98 I CA 0.538 61.898 61.300 0.100 0.000 1.402 98 I CB -0.204 37.823 38.000 0.044 0.000 1.399 98 I HN 0.488 nan 8.210 nan 0.000 0.535 99 N N 4.824 123.550 118.700 0.043 0.000 2.177 99 N HA 0.018 4.758 4.740 -0.000 0.000 0.218 99 N C 0.090 175.535 175.510 -0.108 0.000 1.182 99 N CA -0.104 52.915 53.050 -0.052 0.000 0.882 99 N CB 0.557 38.979 38.487 -0.109 0.000 1.052 99 N HN 0.644 nan 8.380 nan 0.000 0.519 100 E N 0.294 120.439 120.200 -0.093 0.000 2.331 100 E HA 0.492 4.842 4.350 -0.000 0.000 0.243 100 E C -0.146 176.422 176.600 -0.054 0.000 0.925 100 E CA -0.408 55.934 56.400 -0.097 0.000 0.760 100 E CB 1.176 30.790 29.700 -0.143 0.000 1.254 100 E HN 0.207 nan 8.360 nan 0.000 0.419 101 A N 4.759 127.557 122.820 -0.038 0.000 1.872 101 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 101 A C 1.989 179.562 177.584 -0.019 0.000 1.187 101 A CA 1.426 53.451 52.037 -0.020 0.000 0.614 101 A CB -0.174 18.818 19.000 -0.013 0.000 0.826 101 A HN 0.592 nan 8.150 nan 0.000 0.442 102 K N -0.492 119.895 120.400 -0.021 0.000 2.057 102 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 102 K C 0.753 177.341 176.600 -0.019 0.000 1.049 102 K CA 1.719 57.996 56.287 -0.015 0.000 0.931 102 K CB -0.160 32.333 32.500 -0.012 0.000 0.714 102 K HN 0.391 nan 8.250 nan 0.000 0.440 103 N N 1.126 119.807 118.700 -0.030 0.000 2.230 103 N HA -0.049 4.691 4.740 -0.000 0.000 0.202 103 N C -0.574 174.918 175.510 -0.031 0.000 1.119 103 N CA 0.176 53.207 53.050 -0.033 0.000 0.851 103 N CB 0.052 38.511 38.487 -0.047 0.000 0.990 103 N HN 0.252 nan 8.380 nan 0.000 0.497 104 N N 1.544 120.229 118.700 -0.025 0.000 2.688 104 N HA -0.182 4.558 4.740 -0.000 0.000 0.258 104 N C -1.449 174.053 175.510 -0.012 0.000 1.016 104 N CA 0.485 53.526 53.050 -0.014 0.000 0.747 104 N CB -0.879 37.602 38.487 -0.010 0.000 0.895 104 N HN 0.226 nan 8.380 nan 0.000 0.543 105 N N 0.183 118.871 118.700 -0.020 0.000 2.380 105 N HA 0.304 5.043 4.740 -0.000 0.000 0.290 105 N C -1.243 174.286 175.510 0.032 0.000 1.236 105 N CA -0.434 52.610 53.050 -0.009 0.000 0.780 105 N CB 0.598 39.044 38.487 -0.068 0.000 1.438 105 N HN 0.218 nan 8.380 nan 0.000 0.491 106 Y N 0.792 121.079 120.300 -0.021 0.000 2.323 106 Y HA 0.618 5.168 4.550 -0.000 0.000 0.331 106 Y C -0.455 175.396 175.900 -0.083 0.000 1.092 106 Y CA -0.395 57.705 58.100 -0.000 0.000 1.150 106 Y CB 0.665 39.224 38.460 0.164 0.000 1.200 106 Y HN 0.439 nan 8.280 nan 0.000 0.472 107 I N 5.917 125.989 120.570 -0.831 0.000 2.619 107 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 107 I C -0.578 175.126 176.117 -0.687 0.000 1.100 107 I CA -0.382 60.510 61.300 -0.681 0.000 1.043 107 I CB 1.089 38.693 38.000 -0.659 0.000 1.239 107 I HN 0.953 nan 8.210 nan 0.000 0.420 108 H N 3.335 122.200 119.070 -0.342 0.000 4.581 108 H HA -0.175 4.381 4.556 -0.000 0.000 0.115 108 H C 0.621 175.782 175.328 -0.278 0.000 0.667 108 H CA 1.141 57.031 56.048 -0.264 0.000 1.233 108 H CB -1.688 27.936 29.762 -0.231 0.000 0.683 108 H HN 1.294 nan 8.280 nan 0.000 0.567 109 G N -0.140 108.535 108.800 -0.208 0.000 2.760 109 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.246 109 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.246 109 G C 0.533 175.356 174.900 -0.128 0.000 1.359 109 G CA 0.619 45.626 45.100 -0.156 0.000 0.861 109 G HN 0.689 nan 8.290 nan 0.000 0.541 110 F N -1.523 118.385 119.950 -0.069 0.000 2.724 110 F HA 0.395 4.922 4.527 -0.000 0.000 0.306 110 F C 2.288 178.004 175.800 -0.139 0.000 1.100 110 F CA 0.580 58.537 58.000 -0.071 0.000 1.255 110 F CB -0.470 38.528 39.000 -0.003 0.000 1.072 110 F HN 0.600 nan 8.300 nan 0.000 0.589 111 I N 0.835 121.018 120.570 -0.646 0.000 2.493 111 I HA -0.148 4.022 4.170 -0.000 0.000 0.254 111 I C 2.210 178.265 176.117 -0.104 0.000 1.160 111 I CA 1.463 62.435 61.300 -0.546 0.000 1.445 111 I CB -0.644 36.869 38.000 -0.811 0.000 1.086 111 I HN 0.238 nan 8.210 nan 0.000 0.433 112 K N 1.629 121.932 120.400 -0.161 0.000 2.283 112 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 112 K C 0.929 177.456 176.600 -0.122 0.000 1.048 112 K CA 1.927 58.130 56.287 -0.141 0.000 0.948 112 K CB -0.637 31.742 32.500 -0.201 0.000 0.742 112 K HN 0.438 nan 8.250 nan 0.000 0.458 113 N N 0.220 118.878 118.700 -0.069 0.000 2.299 113 N HA 0.053 4.793 4.740 -0.000 0.000 0.187 113 N C -0.533 175.004 175.510 0.045 0.000 1.099 113 N CA -0.146 52.862 53.050 -0.071 0.000 0.867 113 N CB 0.893 39.355 38.487 -0.042 0.000 0.974 113 N HN 0.019 nan 8.380 nan 0.000 0.477 114 S N 0.270 116.061 115.700 0.152 0.000 2.690 114 S HA 0.325 4.795 4.470 -0.000 0.000 0.291 114 S C -0.026 174.838 174.600 0.439 0.000 1.138 114 S CA -0.772 57.592 58.200 0.274 0.000 1.013 114 S CB 1.354 64.686 63.200 0.220 0.000 1.053 114 S HN 0.026 nan 8.310 nan 0.000 0.539 115 K N 1.031 121.706 120.400 0.458 0.000 2.297 115 K HA 0.209 4.529 4.320 -0.000 0.000 0.286 115 K C -1.248 175.720 176.600 0.613 0.000 1.053 115 K CA 0.014 56.593 56.287 0.486 0.000 0.940 115 K CB 0.563 33.270 32.500 0.345 0.000 1.019 115 K HN 0.434 nan 8.250 nan 0.000 0.475 116 W N 1.011 122.500 121.300 0.315 0.000 2.576 116 W HA 0.264 4.924 4.660 -0.000 0.000 0.360 116 W C 0.460 177.122 176.519 0.238 0.000 1.109 116 W CA -0.540 57.001 57.345 0.327 0.000 1.237 116 W CB 1.253 30.889 29.460 0.294 0.000 1.369 116 W HN 0.502 nan 8.180 nan 0.000 0.609 117 T N -1.873 112.938 114.554 0.428 0.000 2.885 117 T HA 0.638 4.988 4.350 -0.000 0.000 0.285 117 T C -0.840 174.045 174.700 0.309 0.000 1.019 117 T CA -0.889 61.389 62.100 0.297 0.000 1.010 117 T CB 1.221 70.207 68.868 0.198 0.000 1.022 117 T HN 0.172 nan 8.240 nan 0.000 0.466 118 V N 2.959 123.019 119.914 0.242 0.000 2.508 118 V HA 0.170 4.290 4.120 -0.000 0.000 0.281 118 V C 1.194 177.420 176.094 0.220 0.000 1.041 118 V CA 0.133 62.563 62.300 0.216 0.000 1.016 118 V CB 0.253 32.165 31.823 0.149 0.000 0.984 118 V HN 1.134 nan 8.190 nan 0.000 0.478 119 H N 4.044 123.190 119.070 0.127 0.000 2.506 119 H HA 0.386 4.942 4.556 -0.000 0.000 0.289 119 H C 0.698 176.069 175.328 0.072 0.000 1.009 119 H CA 0.840 56.950 56.048 0.103 0.000 1.303 119 H CB 0.526 30.363 29.762 0.126 0.000 1.453 119 H HN 0.567 nan 8.280 nan 0.000 0.526 120 K N 0.207 120.630 120.400 0.037 0.000 2.542 120 K HA 0.329 4.649 4.320 -0.000 0.000 0.259 120 K C -1.734 174.867 176.600 0.002 0.000 0.932 120 K CA -0.800 55.468 56.287 -0.031 0.000 0.820 120 K CB 1.619 34.112 32.500 -0.011 0.000 1.345 120 K HN 0.058 nan 8.250 nan 0.000 0.432 121 K N 3.080 123.474 120.400 -0.011 0.000 2.541 121 K HA 0.338 4.658 4.320 -0.000 0.000 0.250 121 K C -1.528 175.073 176.600 0.002 0.000 0.950 121 K CA -0.822 55.457 56.287 -0.013 0.000 0.805 121 K CB 2.290 34.794 32.500 0.005 0.000 1.166 121 K HN 0.470 nan 8.250 nan 0.000 0.430 122 K N 4.071 124.474 120.400 0.005 0.000 2.550 122 K HA 0.368 4.688 4.320 -0.000 0.000 0.252 122 K C -1.216 175.404 176.600 0.033 0.000 0.943 122 K CA -0.707 55.593 56.287 0.020 0.000 0.806 122 K CB 1.267 33.776 32.500 0.015 0.000 1.289 122 K HN 0.695 nan 8.250 nan 0.000 0.435 123 I N 0.263 120.860 120.570 0.045 0.000 2.359 123 I HA 0.671 4.841 4.170 -0.000 0.000 0.294 123 I C -1.079 175.063 176.117 0.041 0.000 0.987 123 I CA -0.314 61.017 61.300 0.051 0.000 1.225 123 I CB 1.647 39.689 38.000 0.070 0.000 1.366 123 I HN 0.591 nan 8.210 nan 0.000 0.466 124 D N 4.073 124.495 120.400 0.038 0.000 2.871 124 D HA 0.174 4.814 4.640 -0.000 0.000 0.209 124 D C -1.032 175.285 176.300 0.028 0.000 1.292 124 D CA -0.170 53.848 54.000 0.031 0.000 0.869 124 D CB 1.446 42.262 40.800 0.026 0.000 1.663 124 D HN 0.731 nan 8.370 nan 0.000 0.557 125 Q N 2.997 122.812 119.800 0.026 0.000 2.431 125 Q HA -0.227 4.113 4.340 -0.000 0.000 0.344 125 Q C -0.626 175.388 176.000 0.023 0.000 1.384 125 Q CA 1.107 56.924 55.803 0.022 0.000 0.984 125 Q CB -0.871 27.878 28.738 0.018 0.000 1.204 125 Q HN 0.670 nan 8.270 nan 0.000 0.392 126 D N -2.480 117.937 120.400 0.027 0.000 3.070 126 D HA -0.144 4.496 4.640 -0.000 0.000 0.210 126 D C -0.349 175.967 176.300 0.026 0.000 1.103 126 D CA 1.670 55.686 54.000 0.027 0.000 0.980 126 D CB -0.458 40.356 40.800 0.023 0.000 1.100 126 D HN 0.521 nan 8.370 nan 0.000 0.423 127 K N -0.166 120.252 120.400 0.029 0.000 2.385 127 K HA 0.799 5.119 4.320 -0.000 0.000 0.248 127 K C -0.606 176.023 176.600 0.048 0.000 0.955 127 K CA -0.642 55.666 56.287 0.035 0.000 0.816 127 K CB 2.432 34.953 32.500 0.034 0.000 1.250 127 K HN 0.026 nan 8.250 nan 0.000 0.434 128 A N 2.186 125.051 122.820 0.075 0.000 2.304 128 A HA 0.574 4.894 4.320 -0.000 0.000 0.314 128 A C -1.496 176.160 177.584 0.121 0.000 1.187 128 A CA -0.609 51.491 52.037 0.106 0.000 0.810 128 A CB 0.535 19.626 19.000 0.151 0.000 1.183 128 A HN 0.553 nan 8.150 nan 0.000 0.487 129 L N 3.762 125.008 121.223 0.039 0.000 2.333 129 L HA 0.749 5.089 4.340 -0.000 0.000 0.280 129 L C -1.168 175.637 176.870 -0.109 0.000 1.004 129 L CA -0.254 54.586 54.840 0.000 0.000 0.820 129 L CB 1.818 43.891 42.059 0.023 0.000 1.247 129 L HN 0.405 nan 8.230 nan 0.000 0.416 130 V N 4.745 124.532 119.914 -0.211 0.000 2.577 130 V HA 0.549 4.669 4.120 -0.000 0.000 0.303 130 V C -0.648 175.432 176.094 -0.024 0.000 1.042 130 V CA -0.646 61.505 62.300 -0.250 0.000 0.872 130 V CB 1.859 33.264 31.823 -0.696 0.000 0.998 130 V HN 0.775 nan 8.190 nan 0.000 0.423 131 E N 3.046 123.289 120.200 0.072 0.000 2.222 131 E HA 0.720 5.070 4.350 -0.000 0.000 0.267 131 E C -1.197 175.558 176.600 0.257 0.000 0.884 131 E CA -0.750 55.759 56.400 0.182 0.000 0.764 131 E CB 2.937 32.780 29.700 0.237 0.000 1.169 131 E HN 0.579 nan 8.360 nan 0.000 0.413 132 V N -0.545 119.560 119.914 0.318 0.000 2.823 132 V HA 0.812 4.932 4.120 -0.000 0.000 0.312 132 V C -0.204 176.236 176.094 0.576 0.000 1.072 132 V CA -0.870 61.691 62.300 0.435 0.000 0.937 132 V CB 1.450 33.529 31.823 0.428 0.000 1.013 132 V HN 0.503 nan 8.190 nan 0.000 0.430 133 V N 0.778 121.018 119.914 0.544 0.000 2.914 133 V HA 0.820 4.940 4.120 -0.000 0.000 0.314 133 V C -1.100 175.087 176.094 0.154 0.000 1.084 133 V CA -0.707 61.810 62.300 0.362 0.000 0.963 133 V CB 1.937 33.807 31.823 0.078 0.000 1.025 133 V HN 1.113 nan 8.190 nan 0.000 0.432 134 F N 2.307 121.977 119.950 -0.467 0.000 2.460 134 F HA 0.650 5.177 4.527 0.000 0.000 0.341 134 F C -0.521 175.116 175.800 -0.271 0.000 1.130 134 F CA -0.601 56.976 58.000 -0.705 0.000 0.962 134 F CB 1.451 39.530 39.000 -1.535 0.000 1.171 134 F HN 0.666 nan 8.300 nan 0.000 0.436 135 D N 6.856 126.763 120.400 -0.821 0.000 2.373 135 D HA 0.123 4.763 4.640 -0.000 0.000 0.227 135 D C -1.069 174.745 176.300 -0.810 0.000 1.091 135 D CA 0.061 53.713 54.000 -0.579 0.000 0.840 135 D CB 1.396 41.993 40.800 -0.339 0.000 1.060 135 D HN 0.369 nan 8.370 nan 0.000 0.502 136 F N 3.065 122.531 119.950 -0.807 0.000 2.361 136 F HA 0.221 4.748 4.527 -0.000 0.000 0.364 136 F C 0.455 176.053 175.800 -0.336 0.000 1.120 136 F CA -0.512 57.102 58.000 -0.645 0.000 1.102 136 F CB 0.774 39.127 39.000 -1.078 0.000 1.183 136 F HN 0.119 nan 8.300 nan 0.000 0.476 137 T N 1.544 115.724 114.554 -0.622 0.000 2.938 137 T HA 0.363 4.713 4.350 -0.000 0.000 0.285 137 T C 0.970 175.212 174.700 -0.763 0.000 1.028 137 T CA -0.861 60.923 62.100 -0.526 0.000 1.005 137 T CB 1.687 70.326 68.868 -0.382 0.000 1.157 137 T HN 0.614 nan 8.240 nan 0.000 0.550 138 K N 0.063 119.961 120.400 -0.836 0.000 2.360 138 K HA -0.057 4.263 4.320 -0.000 0.000 0.201 138 K C 1.517 177.707 176.600 -0.684 0.000 1.046 138 K CA 1.011 56.548 56.287 -1.250 0.000 0.940 138 K CB 0.045 32.031 32.500 -0.857 0.000 0.748 138 K HN 0.508 nan 8.250 nan 0.000 0.465 139 E N 0.423 120.350 120.200 -0.455 0.000 2.478 139 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 139 E C 0.220 176.683 176.600 -0.229 0.000 1.045 139 E CA 0.061 56.293 56.400 -0.279 0.000 0.868 139 E CB -0.211 29.363 29.700 -0.211 0.000 0.885 139 E HN 0.224 nan 8.360 nan 0.000 0.505 140 N N 2.049 120.559 118.700 -0.317 0.000 2.492 140 N HA -0.073 4.667 4.740 -0.000 0.000 0.262 140 N C 0.837 176.297 175.510 -0.083 0.000 1.202 140 N CA 0.164 53.083 53.050 -0.218 0.000 0.926 140 N CB 0.905 39.150 38.487 -0.405 0.000 1.078 140 N HN -0.128 nan 8.380 nan 0.000 0.454 141 E N 2.538 122.727 120.200 -0.019 0.000 2.333 141 E HA -0.110 4.240 4.350 -0.000 0.000 0.198 141 E C 0.990 177.647 176.600 0.096 0.000 1.007 141 E CA 0.600 57.015 56.400 0.025 0.000 0.845 141 E CB -0.066 29.654 29.700 0.033 0.000 0.766 141 E HN 0.660 nan 8.360 nan 0.000 0.507 142 A N -0.462 122.435 122.820 0.128 0.000 2.178 142 A HA -0.059 4.261 4.320 -0.000 0.000 0.211 142 A C 1.823 179.693 177.584 0.476 0.000 1.157 142 A CA -0.006 52.198 52.037 0.279 0.000 0.780 142 A CB -0.400 18.559 19.000 -0.067 0.000 0.828 142 A HN 0.244 nan 8.150 nan 0.000 0.476 143 Y N 2.195 122.612 120.300 0.195 0.000 2.151 143 Y HA -0.347 4.203 4.550 -0.000 0.000 0.284 143 Y C 2.359 178.331 175.900 0.121 0.000 1.166 143 Y CA 2.464 60.661 58.100 0.161 0.000 1.163 143 Y CB -0.119 38.231 38.460 -0.182 0.000 0.974 143 Y HN 0.490 nan 8.280 nan 0.000 0.511 144 K N -1.527 118.880 120.400 0.012 0.000 2.211 144 K HA -0.239 4.081 4.320 -0.000 0.000 0.204 144 K C 1.362 177.799 176.600 -0.271 0.000 1.047 144 K CA 2.045 58.205 56.287 -0.211 0.000 0.935 144 K CB -0.866 31.424 32.500 -0.352 0.000 0.728 144 K HN 0.389 nan 8.250 nan 0.000 0.452 145 Y N -0.417 119.961 120.300 0.130 0.000 2.448 145 Y HA 0.162 4.712 4.550 0.000 0.000 0.289 145 Y C 0.410 176.563 175.900 0.421 0.000 1.114 145 Y CA -0.053 58.186 58.100 0.231 0.000 1.235 145 Y CB 0.306 38.905 38.460 0.231 0.000 1.045 145 Y HN 0.054 nan 8.280 nan 0.000 0.554 146 F N 0.101 120.233 119.950 0.303 0.000 2.931 146 F HA 0.405 4.932 4.527 0.000 0.000 0.375 146 F C -0.229 175.651 175.800 0.133 0.000 1.243 146 F CA -1.105 57.121 58.000 0.376 0.000 1.206 146 F CB 0.714 39.925 39.000 0.353 0.000 1.643 146 F HN -0.374 nan 8.300 nan 0.000 0.593 147 S N 4.476 119.876 115.700 -0.500 0.000 3.983 147 S HA 0.232 4.702 4.470 -0.000 0.000 0.194 147 S C -0.597 173.474 174.600 -0.882 0.000 1.464 147 S CA -0.113 57.397 58.200 -1.150 0.000 1.021 147 S CB -0.795 61.866 63.200 -0.898 0.000 1.424 147 S HN 0.420 nan 8.310 nan 0.000 0.473 148 H N 1.392 120.396 119.070 -0.110 0.000 2.906 148 H HA 0.234 4.790 4.556 -0.000 0.000 0.324 148 H C -0.251 175.504 175.328 0.713 0.000 0.973 148 H CA -0.543 55.651 56.048 0.243 0.000 1.321 148 H CB 0.889 30.691 29.762 0.068 0.000 1.535 148 H HN 0.420 nan 8.280 nan 0.000 0.518 149 E N 2.969 123.587 120.200 0.696 0.000 2.413 149 E HA 0.198 4.548 4.350 -0.000 0.000 0.263 149 E C -0.440 176.500 176.600 0.567 0.000 1.015 149 E CA 0.431 57.136 56.400 0.507 0.000 0.916 149 E CB 0.684 30.512 29.700 0.213 0.000 0.947 149 E HN 0.372 nan 8.360 nan 0.000 0.440 150 F N -0.691 119.536 119.950 0.462 0.000 2.713 150 F HA 0.382 4.909 4.527 -0.000 0.000 0.311 150 F C -1.334 174.601 175.800 0.225 0.000 1.141 150 F CA -1.176 57.009 58.000 0.309 0.000 0.939 150 F CB 1.416 40.615 39.000 0.330 0.000 1.325 150 F HN 0.260 nan 8.300 nan 0.000 0.453 151 Q N 2.012 122.043 119.800 0.386 0.000 2.310 151 Q HA 0.496 4.835 4.340 -0.000 0.000 0.270 151 Q C -2.192 173.987 176.000 0.298 0.000 1.025 151 Q CA -0.639 55.311 55.803 0.246 0.000 0.772 151 Q CB 1.884 30.668 28.738 0.076 0.000 1.253 151 Q HN 0.750 nan 8.270 nan 0.000 0.450 152 F N 2.458 122.543 119.950 0.226 0.000 2.379 152 F HA 0.470 4.997 4.527 0.000 0.000 0.332 152 F C 0.034 175.936 175.800 0.169 0.000 1.096 152 F CA -0.062 58.028 58.000 0.150 0.000 1.105 152 F CB 1.392 40.449 39.000 0.095 0.000 1.189 152 F HN 0.388 nan 8.300 nan 0.000 0.515 153 K N 4.663 125.321 120.400 0.430 0.000 2.482 153 K HA 0.588 4.908 4.320 -0.000 0.000 0.251 153 K C -2.034 174.824 176.600 0.431 0.000 0.936 153 K CA -0.585 55.942 56.287 0.400 0.000 0.791 153 K CB 1.289 33.866 32.500 0.129 0.000 1.213 153 K HN 0.623 nan 8.250 nan 0.000 0.428 154 L N 2.657 124.131 121.223 0.418 0.000 2.305 154 L HA 0.424 4.764 4.340 -0.000 0.000 0.284 154 L C -0.361 176.511 176.870 0.003 0.000 1.013 154 L CA -0.880 54.042 54.840 0.137 0.000 0.819 154 L CB 1.868 43.982 42.059 0.093 0.000 1.227 154 L HN 0.544 nan 8.230 nan 0.000 0.417 155 S N 2.774 118.385 115.700 -0.149 0.000 2.594 155 S HA 0.526 4.996 4.470 -0.000 0.000 0.322 155 S C -1.070 173.406 174.600 -0.208 0.000 1.085 155 S CA -0.354 57.793 58.200 -0.089 0.000 1.116 155 S CB 0.174 63.365 63.200 -0.015 0.000 0.979 155 S HN 0.333 nan 8.310 nan 0.000 0.465 156 Y N 2.848 123.182 120.300 0.058 0.000 2.335 156 Y HA 0.419 4.969 4.550 -0.000 0.000 0.339 156 Y C 0.473 176.425 175.900 0.087 0.000 0.987 156 Y CA -0.713 57.442 58.100 0.091 0.000 1.140 156 Y CB 1.153 39.704 38.460 0.152 0.000 1.173 156 Y HN 0.609 nan 8.280 nan 0.000 0.486 157 E N 4.553 124.897 120.200 0.240 0.000 2.155 157 E HA 0.380 4.730 4.350 -0.000 0.000 0.264 157 E C -1.907 174.793 176.600 0.166 0.000 0.886 157 E CA -0.910 55.590 56.400 0.166 0.000 0.752 157 E CB 1.119 30.868 29.700 0.082 0.000 1.133 157 E HN 0.569 nan 8.360 nan 0.000 0.414 158 L N 4.028 125.365 121.223 0.191 0.000 2.309 158 L HA 0.536 4.876 4.340 -0.000 0.000 0.282 158 L C -0.673 176.208 176.870 0.018 0.000 1.036 158 L CA 0.157 55.036 54.840 0.065 0.000 0.806 158 L CB 1.474 43.567 42.059 0.057 0.000 1.220 158 L HN 0.710 nan 8.230 nan 0.000 0.429 159 S N 0.767 116.443 115.700 -0.041 0.000 2.727 159 S HA 0.302 4.772 4.470 -0.000 0.000 0.278 159 S C 0.615 175.238 174.600 0.039 0.000 1.186 159 S CA 0.015 58.216 58.200 0.001 0.000 0.836 159 S CB 0.575 63.772 63.200 -0.005 0.000 1.186 159 S HN 0.748 nan 8.310 nan 0.000 0.499 160 S N 0.343 116.089 115.700 0.076 0.000 2.469 160 S HA -0.042 4.428 4.470 -0.000 0.000 0.238 160 S C 1.065 175.746 174.600 0.135 0.000 0.998 160 S CA 0.921 59.209 58.200 0.147 0.000 0.957 160 S CB -0.740 62.508 63.200 0.081 0.000 0.764 160 S HN 0.688 nan 8.310 nan 0.000 0.514 161 K N 1.409 121.808 120.400 -0.002 0.000 2.487 161 K HA 0.359 4.679 4.320 -0.000 0.000 0.192 161 K C 1.228 177.719 176.600 -0.182 0.000 1.027 161 K CA 0.251 56.481 56.287 -0.095 0.000 1.054 161 K CB -0.136 32.284 32.500 -0.133 0.000 0.824 161 K HN 0.562 nan 8.250 nan 0.000 0.510 162 G N 1.376 109.940 108.800 -0.393 0.000 2.482 162 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.214 162 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.214 162 G C -1.603 173.004 174.900 -0.489 0.000 1.271 162 G CA -0.750 43.813 45.100 -0.896 0.000 0.944 162 G HN 0.092 nan 8.290 nan 0.000 0.568 163 L N 0.869 121.909 121.223 -0.305 0.000 2.282 163 L HA 0.795 5.135 4.340 -0.000 0.000 0.288 163 L C 0.253 177.155 176.870 0.053 0.000 1.033 163 L CA -0.506 54.285 54.840 -0.083 0.000 0.807 163 L CB 1.334 43.359 42.059 -0.057 0.000 1.209 163 L HN 0.750 nan 8.230 nan 0.000 0.423 164 K N 4.436 124.892 120.400 0.095 0.000 2.235 164 K HA 0.371 4.691 4.320 -0.000 0.000 0.266 164 K C -1.034 175.628 176.600 0.105 0.000 0.980 164 K CA -0.543 55.800 56.287 0.093 0.000 0.849 164 K CB 0.994 33.523 32.500 0.048 0.000 1.098 164 K HN 0.738 nan 8.250 nan 0.000 0.445 165 Q N 3.384 123.216 119.800 0.053 0.000 2.368 165 Q HA 0.240 4.580 4.340 -0.000 0.000 0.263 165 Q C -1.367 174.578 176.000 -0.092 0.000 1.009 165 Q CA -0.519 55.207 55.803 -0.128 0.000 0.818 165 Q CB 1.560 30.269 28.738 -0.047 0.000 1.239 165 Q HN 0.557 nan 8.270 nan 0.000 0.464 166 T N 3.609 118.081 114.554 -0.137 0.000 2.756 166 T HA 0.331 4.681 4.350 -0.000 0.000 0.290 166 T C -0.611 174.074 174.700 -0.026 0.000 0.985 166 T CA -0.298 61.763 62.100 -0.066 0.000 0.955 166 T CB 1.229 70.057 68.868 -0.067 0.000 0.930 166 T HN 0.456 nan 8.240 nan 0.000 0.451 167 T N 3.449 118.053 114.554 0.083 0.000 2.795 167 T HA 0.659 5.009 4.350 -0.000 0.000 0.282 167 T C -0.006 174.778 174.700 0.140 0.000 0.980 167 T CA -0.782 61.476 62.100 0.264 0.000 1.012 167 T CB 0.945 70.178 68.868 0.609 0.000 0.936 167 T HN 0.681 nan 8.240 nan 0.000 0.457 168 S N 1.321 117.096 115.700 0.125 0.000 2.556 168 S HA 0.826 5.296 4.470 -0.000 0.000 0.271 168 S C -1.125 173.343 174.600 -0.219 0.000 1.135 168 S CA -0.890 57.299 58.200 -0.020 0.000 0.858 168 S CB 1.909 65.064 63.200 -0.075 0.000 1.114 168 S HN 0.675 nan 8.310 nan 0.000 0.468 169 V N 1.111 120.849 119.914 -0.294 0.000 2.888 169 V HA 0.879 4.999 4.120 -0.000 0.000 0.309 169 V C -1.384 174.586 176.094 -0.206 0.000 1.114 169 V CA -0.548 61.433 62.300 -0.530 0.000 0.940 169 V CB 1.903 32.974 31.823 -1.253 0.000 1.021 169 V HN 1.227 nan 8.190 nan 0.000 0.426 170 V N 5.702 125.560 119.914 -0.094 0.000 2.588 170 V HA 0.608 4.728 4.120 -0.000 0.000 0.304 170 V C -0.516 175.630 176.094 0.088 0.000 1.042 170 V CA -0.673 61.627 62.300 -0.001 0.000 0.877 170 V CB 1.978 33.812 31.823 0.018 0.000 0.996 170 V HN 1.056 nan 8.190 nan 0.000 0.425 171 N N 5.573 124.324 118.700 0.084 0.000 2.401 171 N HA 0.275 5.015 4.740 -0.000 0.000 0.255 171 N C 0.252 175.862 175.510 0.167 0.000 1.110 171 N CA 0.081 53.224 53.050 0.156 0.000 0.949 171 N CB 0.784 39.326 38.487 0.092 0.000 1.110 171 N HN 0.751 nan 8.380 nan 0.000 0.490 172 L N 1.513 122.873 121.223 0.229 0.000 2.628 172 L HA 0.163 4.503 4.340 -0.000 0.000 0.229 172 L C 0.964 177.943 176.870 0.180 0.000 1.137 172 L CA -0.230 54.713 54.840 0.172 0.000 0.909 172 L CB -0.397 41.753 42.059 0.151 0.000 1.137 172 L HN 0.506 nan 8.230 nan 0.000 0.470 173 S N -2.092 113.749 115.700 0.235 0.000 2.707 173 S HA 0.260 4.730 4.470 -0.000 0.000 0.276 173 S C 0.918 175.623 174.600 0.175 0.000 1.179 173 S CA -0.501 57.843 58.200 0.240 0.000 0.992 173 S CB 1.735 65.162 63.200 0.378 0.000 1.030 173 S HN 0.041 nan 8.310 nan 0.000 0.554 174 S N 0.392 116.180 115.700 0.147 0.000 2.575 174 S HA 0.254 4.724 4.470 -0.000 0.000 0.215 174 S C -0.008 174.661 174.600 0.114 0.000 0.966 174 S CA -0.225 58.038 58.200 0.105 0.000 0.911 174 S CB -0.387 62.856 63.200 0.071 0.000 0.780 174 S HN 0.702 nan 8.310 nan 0.000 0.514 175 E N 0.700 121.008 120.200 0.179 0.000 2.392 175 E HA 0.325 4.675 4.350 -0.000 0.000 0.269 175 E C -0.474 176.246 176.600 0.200 0.000 0.924 175 E CA -0.757 55.760 56.400 0.195 0.000 0.784 175 E CB 1.578 31.419 29.700 0.235 0.000 1.292 175 E HN 0.138 nan 8.360 nan 0.000 0.447 179 L N 0.663 121.756 121.223 -0.217 0.000 2.476 179 L HA 0.846 5.186 4.340 -0.000 0.000 0.269 179 L C -1.270 175.462 176.870 -0.231 0.000 0.965 179 L CA 0.047 54.797 54.840 -0.150 0.000 0.845 179 L CB 2.180 44.066 42.059 -0.288 0.000 1.259 179 L HN 0.499 nan 8.230 nan 0.000 0.403 180 S N 3.755 119.392 115.700 -0.105 0.000 2.603 180 S HA 0.885 5.355 4.470 -0.000 0.000 0.274 180 S C -1.713 172.835 174.600 -0.086 0.000 1.168 180 S CA -0.399 57.704 58.200 -0.160 0.000 0.963 180 S CB 1.346 64.483 63.200 -0.105 0.000 1.078 180 S HN 0.489 nan 8.310 nan 0.000 0.477 181 V N 3.152 122.932 119.914 -0.223 0.000 2.962 181 V HA 1.016 5.136 4.120 -0.000 0.000 0.313 181 V C 0.736 176.832 176.094 0.003 0.000 1.099 181 V CA 0.035 62.244 62.300 -0.152 0.000 0.971 181 V CB 1.813 33.342 31.823 -0.489 0.000 1.028 181 V HN 1.161 nan 8.190 nan 0.000 0.430 182 G N 1.162 109.992 108.800 0.049 0.000 2.554 182 G HA2 0.648 4.608 3.960 -0.000 0.000 0.306 182 G HA3 0.648 4.608 3.960 -0.000 0.000 0.306 182 G C -2.530 172.368 174.900 -0.003 0.000 1.320 182 G CA -0.434 44.770 45.100 0.174 0.000 0.800 182 G HN 0.390 nan 8.290 nan 0.000 0.481 183 Y N -0.911 119.453 120.300 0.107 0.000 2.524 183 Y HA 0.490 5.040 4.550 -0.000 0.000 0.347 183 Y C 0.076 176.031 175.900 0.092 0.000 1.005 183 Y CA -0.781 57.379 58.100 0.100 0.000 1.025 183 Y CB 2.565 41.106 38.460 0.134 0.000 1.275 183 Y HN 0.580 nan 8.280 nan 0.000 0.460 184 H N 1.859 121.001 119.070 0.120 0.000 2.579 184 H HA 0.322 4.878 4.556 -0.000 0.000 0.289 184 H C -0.563 174.839 175.328 0.124 0.000 1.270 184 H CA -0.179 55.898 56.048 0.049 0.000 1.060 184 H CB -0.083 29.581 29.762 -0.164 0.000 1.554 184 H HN 0.555 nan 8.280 nan 0.000 0.515 185 S N 0.911 116.771 115.700 0.267 0.000 2.544 185 S HA 0.272 4.742 4.470 -0.000 0.000 0.290 185 S C 0.444 175.053 174.600 0.015 0.000 1.276 185 S CA -0.142 58.099 58.200 0.068 0.000 1.075 185 S CB 0.749 63.947 63.200 -0.003 0.000 0.849 185 S HN 0.571 nan 8.310 nan 0.000 0.494 186 A N 3.834 126.561 122.820 -0.156 0.000 2.267 186 A HA 0.703 5.023 4.320 -0.000 0.000 0.315 186 A C -0.704 176.738 177.584 -0.238 0.000 1.297 186 A CA -0.603 51.442 52.037 0.013 0.000 0.865 186 A CB 0.044 19.087 19.000 0.072 0.000 1.165 186 A HN 0.635 nan 8.150 nan 0.000 0.513 187 F N 1.884 121.930 119.950 0.161 0.000 2.443 187 F HA 0.331 4.858 4.527 -0.000 0.000 0.335 187 F C 0.582 176.482 175.800 0.167 0.000 1.104 187 F CA -0.735 57.328 58.000 0.105 0.000 1.013 187 F CB 1.511 40.550 39.000 0.065 0.000 1.136 187 F HN 0.481 nan 8.300 nan 0.000 0.470 188 N N 1.999 120.886 118.700 0.312 0.000 2.468 188 N HA 0.225 4.965 4.740 -0.000 0.000 0.265 188 N C -0.938 174.749 175.510 0.296 0.000 1.199 188 N CA 0.149 53.359 53.050 0.266 0.000 0.928 188 N CB 1.341 39.960 38.487 0.221 0.000 1.059 188 N HN 0.259 nan 8.380 nan 0.000 0.467 189 V N 5.029 125.061 119.914 0.195 0.000 2.439 189 V HA 0.283 4.403 4.120 -0.000 0.000 0.277 189 V C -2.065 174.042 176.094 0.023 0.000 1.008 189 V CA -1.352 61.011 62.300 0.106 0.000 0.846 189 V CB 1.787 33.659 31.823 0.082 0.000 1.031 189 V HN 0.551 nan 8.190 nan 0.000 0.441 190 P HA 0.334 nan 4.420 nan 0.000 0.276 190 P C -0.026 177.244 177.300 -0.050 0.000 1.252 190 P CA -0.300 62.702 63.100 -0.164 0.000 0.802 190 P CB 1.108 32.681 31.700 -0.212 0.000 1.035 191 F N -1.474 118.496 119.950 0.034 0.000 2.682 191 F HA 0.548 5.075 4.527 0.000 0.000 0.308 191 F C 0.221 176.033 175.800 0.020 0.000 1.093 191 F CA -0.739 57.285 58.000 0.039 0.000 1.244 191 F CB -0.050 38.983 39.000 0.056 0.000 1.052 191 F HN -0.048 nan 8.300 nan 0.000 0.573 192 I N 0.585 121.122 120.570 -0.055 0.000 2.730 192 I HA 0.287 4.457 4.170 -0.000 0.000 0.298 192 I C -0.521 175.567 176.117 -0.048 0.000 1.089 192 I CA -1.054 60.246 61.300 -0.000 0.000 1.041 192 I CB 2.474 40.449 38.000 -0.042 0.000 1.235 192 I HN -0.172 nan 8.210 nan 0.000 0.423 193 E N 2.059 122.250 120.200 -0.014 0.000 2.390 193 E HA 0.386 4.736 4.350 -0.000 0.000 0.261 193 E C 0.768 177.346 176.600 -0.036 0.000 1.076 193 E CA 1.301 57.687 56.400 -0.023 0.000 0.905 193 E CB 0.684 30.378 29.700 -0.010 0.000 0.984 193 E HN 0.779 nan 8.360 nan 0.000 0.427 194 G N 1.465 110.243 108.800 -0.037 0.000 2.160 194 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.251 194 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.251 194 G C 0.284 175.151 174.900 -0.055 0.000 1.008 194 G CA 0.563 45.640 45.100 -0.038 0.000 0.724 194 G HN 0.549 nan 8.290 nan 0.000 0.514 195 S N -1.502 114.153 115.700 -0.076 0.000 2.874 195 S HA 0.829 5.299 4.470 -0.000 0.000 0.318 195 S C -0.833 173.713 174.600 -0.091 0.000 1.109 195 S CA 0.068 58.208 58.200 -0.100 0.000 0.878 195 S CB 2.091 65.192 63.200 -0.165 0.000 1.307 195 S HN 0.467 nan 8.310 nan 0.000 0.592 196 E N -0.245 119.893 120.200 -0.102 0.000 2.383 196 E HA 0.329 4.679 4.350 -0.000 0.000 0.275 196 E C -0.434 176.112 176.600 -0.090 0.000 0.918 196 E CA -0.412 55.941 56.400 -0.078 0.000 0.764 196 E CB 1.397 31.061 29.700 -0.060 0.000 1.252 196 E HN 0.575 nan 8.360 nan 0.000 0.449 197 D N 0.264 120.623 120.400 -0.068 0.000 2.182 197 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 197 D C 0.929 177.188 176.300 -0.069 0.000 0.986 197 D CA 1.767 55.728 54.000 -0.065 0.000 0.847 197 D CB -0.431 40.341 40.800 -0.046 0.000 0.942 197 D HN 0.254 nan 8.370 nan 0.000 0.467 198 S N -0.484 115.179 115.700 -0.062 0.000 2.607 198 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 198 S C 1.228 175.792 174.600 -0.061 0.000 0.969 198 S CA 0.003 58.169 58.200 -0.057 0.000 0.927 198 S CB -0.251 62.922 63.200 -0.045 0.000 0.772 198 S HN 0.140 nan 8.310 nan 0.000 0.533 199 N N 0.800 119.454 118.700 -0.076 0.000 2.467 199 N HA 0.132 4.872 4.740 -0.000 0.000 0.184 199 N C -0.281 175.178 175.510 -0.084 0.000 1.106 199 N CA 0.050 53.051 53.050 -0.082 0.000 0.892 199 N CB -0.262 38.164 38.487 -0.102 0.000 0.969 199 N HN 0.380 nan 8.380 nan 0.000 0.454 200 C N 1.957 121.208 119.300 -0.082 0.000 2.330 200 C HA 0.483 4.943 4.460 -0.000 0.000 0.344 200 C C 0.285 175.259 174.990 -0.027 0.000 1.273 200 C CA -0.954 58.031 59.018 -0.055 0.000 1.879 200 C CB 0.747 28.456 27.740 -0.051 0.000 2.376 200 C HN 0.164 nan 8.230 nan 0.000 0.534 201 R N 2.238 122.736 120.500 -0.004 0.000 2.562 201 R HA 0.655 4.995 4.340 -0.000 0.000 0.298 201 R C -1.170 175.141 176.300 0.019 0.000 0.961 201 R CA -0.655 55.440 56.100 -0.009 0.000 0.881 201 R CB 1.561 31.849 30.300 -0.019 0.000 1.159 201 R HN 0.522 nan 8.270 nan 0.000 0.450 202 V N 3.838 123.771 119.914 0.032 0.000 2.398 202 V HA 0.399 4.519 4.120 -0.000 0.000 0.286 202 V C 0.101 176.285 176.094 0.150 0.000 1.026 202 V CA -0.669 61.683 62.300 0.086 0.000 0.868 202 V CB 1.612 33.518 31.823 0.138 0.000 0.982 202 V HN 0.516 nan 8.190 nan 0.000 0.443 203 K N 5.409 125.874 120.400 0.109 0.000 2.207 203 K HA 0.816 5.136 4.320 -0.000 0.000 0.255 203 K C -1.203 175.455 176.600 0.097 0.000 0.941 203 K CA -0.556 55.808 56.287 0.130 0.000 0.825 203 K CB 2.368 34.897 32.500 0.048 0.000 1.119 203 K HN 0.505 nan 8.250 nan 0.000 0.430 204 I N 0.924 121.532 120.570 0.062 0.000 2.656 204 I HA 0.086 4.256 4.170 -0.000 0.000 0.292 204 I C -0.098 175.984 176.117 -0.058 0.000 1.144 204 I CA -0.855 60.403 61.300 -0.070 0.000 1.038 204 I CB 2.371 40.167 38.000 -0.340 0.000 1.244 204 I HN 0.588 nan 8.210 nan 0.000 0.420 205 S N 6.150 121.838 115.700 -0.019 0.000 4.183 205 S HA 0.371 4.841 4.470 -0.000 0.000 0.195 205 S C 0.035 174.604 174.600 -0.053 0.000 1.421 205 S CA -0.745 57.456 58.200 0.000 0.000 0.920 205 S CB -1.264 61.958 63.200 0.036 0.000 1.525 205 S HN 0.502 nan 8.310 nan 0.000 0.447 206 I N -1.251 119.253 120.570 -0.110 0.000 2.638 206 I HA 0.495 4.665 4.170 -0.000 0.000 0.286 206 I C 0.822 176.946 176.117 0.011 0.000 1.088 206 I CA -0.522 60.711 61.300 -0.111 0.000 1.397 206 I CB 0.777 38.532 38.000 -0.409 0.000 1.414 206 I HN 0.197 nan 8.210 nan 0.000 0.566 207 D N 3.718 124.175 120.400 0.094 0.000 2.844 207 D HA 0.219 4.859 4.640 -0.000 0.000 0.271 207 D C 0.006 176.417 176.300 0.186 0.000 1.386 207 D CA 0.957 55.026 54.000 0.115 0.000 1.053 207 D CB 0.562 41.421 40.800 0.097 0.000 1.107 207 D HN 0.600 nan 8.370 nan 0.000 0.395 208 K N -0.416 120.151 120.400 0.279 0.000 2.328 208 K HA 0.296 4.616 4.320 -0.000 0.000 0.246 208 K C -0.952 175.930 176.600 0.470 0.000 0.955 208 K CA -0.966 55.469 56.287 0.247 0.000 0.817 208 K CB 2.297 34.766 32.500 -0.052 0.000 1.208 208 K HN 0.028 nan 8.250 nan 0.000 0.432 209 F N 1.307 121.404 119.950 0.246 0.000 2.384 209 F HA 0.331 4.858 4.527 -0.000 0.000 0.338 209 F C -1.131 174.635 175.800 -0.057 0.000 1.103 209 F CA -0.455 57.640 58.000 0.159 0.000 1.157 209 F CB 0.568 39.674 39.000 0.176 0.000 1.167 209 F HN 0.401 nan 8.300 nan 0.000 0.529 210 W N 6.905 127.740 121.300 -0.775 0.000 2.411 210 W HA 0.408 5.068 4.660 0.000 0.000 0.317 210 W C -0.469 175.552 176.519 -0.831 0.000 1.030 210 W CA -0.990 56.050 57.345 -0.507 0.000 1.239 210 W CB 1.149 30.477 29.460 -0.220 0.000 1.304 210 W HN 0.425 nan 8.180 nan 0.000 0.437 211 K N 2.909 123.140 120.400 -0.282 0.000 2.382 211 K HA 0.135 4.455 4.320 -0.000 0.000 0.275 211 K C -0.081 176.485 176.600 -0.057 0.000 1.009 211 K CA 0.251 56.448 56.287 -0.149 0.000 0.970 211 K CB 0.691 33.285 32.500 0.158 0.000 0.934 211 K HN 0.546 nan 8.250 nan 0.000 0.479 212 Q N 2.223 121.998 119.800 -0.041 0.000 2.306 212 Q HA 0.138 4.478 4.340 -0.000 0.000 0.265 212 Q C -0.752 175.257 176.000 0.015 0.000 1.022 212 Q CA -1.044 54.750 55.803 -0.014 0.000 0.853 212 Q CB 1.729 30.451 28.738 -0.026 0.000 1.327 212 Q HN 0.747 nan 8.270 nan 0.000 0.449 213 D N -0.412 119.991 120.400 0.006 0.000 2.478 213 D HA 0.004 4.644 4.640 -0.000 0.000 0.274 213 D C 0.803 177.107 176.300 0.007 0.000 1.234 213 D CA -0.304 53.703 54.000 0.011 0.000 1.069 213 D CB 0.262 41.066 40.800 0.006 0.000 1.113 213 D HN 0.456 nan 8.370 nan 0.000 0.571 214 S N -1.503 114.201 115.700 0.007 0.000 2.515 214 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 214 S C 1.354 175.952 174.600 -0.003 0.000 0.987 214 S CA 0.138 58.342 58.200 0.007 0.000 0.936 214 S CB -0.380 62.825 63.200 0.008 0.000 0.766 214 S HN 0.461 nan 8.310 nan 0.000 0.528 215 R N 1.065 121.558 120.500 -0.013 0.000 2.388 215 R HA 0.280 4.620 4.340 -0.000 0.000 0.247 215 R C -0.169 176.106 176.300 -0.041 0.000 0.931 215 R CA 0.013 56.098 56.100 -0.026 0.000 1.082 215 R CB -0.117 30.166 30.300 -0.029 0.000 1.135 215 R HN 0.253 nan 8.270 nan 0.000 0.525 216 N N 0.383 119.063 118.700 -0.033 0.000 2.741 216 N HA -0.176 4.564 4.740 -0.000 0.000 0.251 216 N C -0.863 174.607 175.510 -0.067 0.000 1.112 216 N CA 0.988 54.010 53.050 -0.045 0.000 0.750 216 N CB -1.309 37.143 38.487 -0.058 0.000 1.119 216 N HN 0.242 nan 8.380 nan 0.000 0.561 217 L N 0.598 121.785 121.223 -0.060 0.000 2.325 217 L HA 0.474 4.814 4.340 -0.000 0.000 0.279 217 L C -1.850 174.985 176.870 -0.059 0.000 1.054 217 L CA -1.768 53.028 54.840 -0.074 0.000 0.804 217 L CB 0.857 42.877 42.059 -0.066 0.000 1.200 217 L HN -0.233 nan 8.230 nan 0.000 0.436 218 P HA 0.023 nan 4.420 nan 0.000 0.268 218 P C 0.619 177.920 177.300 0.001 0.000 1.205 218 P CA -0.254 62.826 63.100 -0.033 0.000 0.771 218 P CB 0.640 32.299 31.700 -0.067 0.000 0.858 219 T N -0.798 113.782 114.554 0.044 0.000 3.023 219 T HA 0.123 4.473 4.350 -0.000 0.000 0.266 219 T C 1.413 176.154 174.700 0.067 0.000 1.093 219 T CA 0.978 63.109 62.100 0.051 0.000 1.129 219 T CB -0.922 67.987 68.868 0.070 0.000 0.899 219 T HN 0.642 nan 8.240 nan 0.000 0.491 220 G N 0.852 109.730 108.800 0.129 0.000 2.194 220 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.236 220 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.236 220 G C -0.224 174.775 174.900 0.164 0.000 0.987 220 G CA -0.033 45.180 45.100 0.188 0.000 0.635 220 G HN 0.655 nan 8.290 nan 0.000 0.520 221 E N 1.120 121.347 120.200 0.044 0.000 2.283 221 E HA 0.550 4.900 4.350 -0.000 0.000 0.278 221 E C 0.310 176.616 176.600 -0.490 0.000 1.027 221 E CA 0.277 56.545 56.400 -0.220 0.000 0.843 221 E CB 1.312 30.949 29.700 -0.105 0.000 1.062 221 E HN 0.499 nan 8.360 nan 0.000 0.401 222 S N 2.073 117.173 115.700 -1.000 0.000 2.568 222 S HA 0.743 5.213 4.470 -0.000 0.000 0.293 222 S C -0.893 173.051 174.600 -1.092 0.000 1.089 222 S CA -0.865 56.574 58.200 -1.269 0.000 0.945 222 S CB 0.872 62.878 63.200 -1.990 0.000 1.077 222 S HN 0.355 nan 8.310 nan 0.000 0.485 223 F N 0.105 119.876 119.950 -0.298 0.000 2.601 223 F HA 0.734 5.261 4.527 -0.000 0.000 0.309 223 F C 0.490 176.298 175.800 0.013 0.000 1.089 223 F CA -1.009 56.954 58.000 -0.062 0.000 0.940 223 F CB 1.796 40.844 39.000 0.080 0.000 1.273 223 F HN 0.933 nan 8.300 nan 0.000 0.450 224 A N 2.329 125.269 122.820 0.200 0.000 2.483 224 A HA 0.456 4.776 4.320 -0.000 0.000 0.238 224 A C -2.482 175.227 177.584 0.208 0.000 1.070 224 A CA -1.091 51.043 52.037 0.162 0.000 0.770 224 A CB -0.637 18.426 19.000 0.104 0.000 1.008 224 A HN 0.435 nan 8.150 nan 0.000 0.497 225 P HA 0.170 nan 4.420 nan 0.000 0.264 225 P C -0.034 177.320 177.300 0.090 0.000 1.183 225 P CA 0.569 63.782 63.100 0.188 0.000 0.763 225 P CB 0.515 32.313 31.700 0.164 0.000 0.807 226 T N -0.638 113.932 114.554 0.028 0.000 2.906 226 T HA 0.679 5.029 4.350 -0.000 0.000 0.295 226 T C 0.567 175.237 174.700 -0.049 0.000 1.075 226 T CA -0.122 61.966 62.100 -0.021 0.000 1.005 226 T CB 1.746 70.579 68.868 -0.059 0.000 1.136 226 T HN 0.660 nan 8.240 nan 0.000 0.498 227 G N 1.589 110.360 108.800 -0.049 0.000 2.634 227 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.309 227 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.309 227 G C 0.786 175.651 174.900 -0.058 0.000 1.265 227 G CA 0.920 45.984 45.100 -0.060 0.000 0.998 227 G HN 1.152 nan 8.290 nan 0.000 0.551 228 E N 0.439 120.597 120.200 -0.070 0.000 2.209 228 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 228 E C 2.556 179.077 176.600 -0.132 0.000 0.993 228 E CA 1.601 57.947 56.400 -0.090 0.000 0.819 228 E CB -0.216 29.448 29.700 -0.060 0.000 0.745 228 E HN 0.684 nan 8.360 nan 0.000 0.477 229 Q N 0.203 119.985 119.800 -0.030 0.000 2.181 229 Q HA -0.169 4.171 4.340 -0.000 0.000 0.205 229 Q C 1.960 177.992 176.000 0.054 0.000 0.980 229 Q CA 1.314 57.184 55.803 0.112 0.000 0.862 229 Q CB -0.033 28.858 28.738 0.255 0.000 0.905 229 Q HN 0.196 nan 8.270 nan 0.000 0.429 230 K N 0.839 121.240 120.400 0.000 0.000 2.209 230 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 230 K C 1.646 178.226 176.600 -0.034 0.000 1.048 230 K CA 1.101 57.388 56.287 0.000 0.000 0.940 230 K CB 0.021 32.517 32.500 -0.007 0.000 0.729 230 K HN 0.322 nan 8.250 nan 0.000 0.451 231 E N -0.180 119.951 120.200 -0.115 0.000 2.274 231 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 231 E C 1.345 177.865 176.600 -0.134 0.000 0.996 231 E CA 0.700 57.014 56.400 -0.143 0.000 0.840 231 E CB -0.079 29.499 29.700 -0.204 0.000 0.772 231 E HN 0.335 nan 8.360 nan 0.000 0.491 232 Y N 0.329 120.588 120.300 -0.069 0.000 2.315 232 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 232 Y C 1.819 177.673 175.900 -0.077 0.000 1.154 232 Y CA 0.903 58.944 58.100 -0.099 0.000 1.229 232 Y CB -0.114 38.225 38.460 -0.202 0.000 0.980 232 Y HN 0.048 nan 8.280 nan 0.000 0.540 233 L N -1.426 119.841 121.223 0.074 0.000 2.585 233 L HA 0.093 4.433 4.340 -0.000 0.000 0.226 233 L C 1.181 178.061 176.870 0.017 0.000 1.113 233 L CA 0.215 55.080 54.840 0.041 0.000 0.876 233 L CB 0.131 42.210 42.059 0.033 0.000 1.072 233 L HN 0.172 nan 8.230 nan 0.000 0.468 234 E N -0.214 119.987 120.200 0.001 0.000 3.658 234 E HA 0.122 4.472 4.350 -0.000 0.000 0.302 234 E C 0.534 177.122 176.600 -0.021 0.000 0.845 234 E CA -0.086 56.307 56.400 -0.012 0.000 1.239 234 E CB 0.189 29.876 29.700 -0.021 0.000 2.708 234 E HN 0.162 nan 8.360 nan 0.000 0.533 235 N N -0.238 118.442 118.700 -0.033 0.000 2.353 235 N HA 0.198 4.938 4.740 -0.000 0.000 0.185 235 N C -0.341 175.144 175.510 -0.041 0.000 1.098 235 N CA 0.394 53.423 53.050 -0.035 0.000 0.872 235 N CB 1.257 39.722 38.487 -0.036 0.000 0.970 235 N HN 0.353 nan 8.380 nan 0.000 0.467 236 G N -0.047 108.720 108.800 -0.055 0.000 2.712 236 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 236 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 236 G C -0.879 173.944 174.900 -0.130 0.000 1.181 236 G CA -1.022 44.041 45.100 -0.061 0.000 0.762 236 G HN -0.005 nan 8.290 nan 0.000 0.641 237 V N 1.582 121.378 119.914 -0.197 0.000 2.465 237 V HA 0.619 4.739 4.120 -0.000 0.000 0.279 237 V C 1.246 177.264 176.094 -0.126 0.000 1.045 237 V CA 0.225 62.369 62.300 -0.260 0.000 0.938 237 V CB 1.549 33.049 31.823 -0.539 0.000 0.986 237 V HN 2.015 nan 8.190 nan 0.000 0.467 238 A N 4.519 127.272 122.820 -0.112 0.000 2.666 238 A HA 0.281 4.601 4.320 -0.000 0.000 0.301 238 A C 1.156 178.661 177.584 -0.132 0.000 1.470 238 A CA 0.109 52.091 52.037 -0.091 0.000 1.159 238 A CB 0.222 19.182 19.000 -0.068 0.000 1.116 238 A HN 0.930 nan 8.150 nan 0.000 0.548 239 V N 2.741 122.590 119.914 -0.109 0.000 2.759 239 V HA -0.141 3.979 4.120 -0.000 0.000 0.256 239 V C 2.136 178.116 176.094 -0.189 0.000 1.080 239 V CA 2.595 64.815 62.300 -0.133 0.000 1.101 239 V CB -0.305 31.488 31.823 -0.050 0.000 0.698 239 V HN 0.878 nan 8.190 nan 0.000 0.477 240 A N -1.287 121.444 122.820 -0.147 0.000 2.251 240 A HA 0.096 4.416 4.320 -0.000 0.000 0.209 240 A C 2.231 179.734 177.584 -0.136 0.000 1.187 240 A CA 1.070 53.024 52.037 -0.137 0.000 0.823 240 A CB -0.255 18.690 19.000 -0.091 0.000 0.846 240 A HN 0.548 nan 8.150 nan 0.000 0.486 241 S N -0.336 115.263 115.700 -0.168 0.000 2.414 241 S HA 0.098 4.568 4.470 -0.000 0.000 0.227 241 S C 0.587 175.185 174.600 -0.003 0.000 1.022 241 S CA 1.152 59.309 58.200 -0.071 0.000 0.958 241 S CB -0.206 62.999 63.200 0.007 0.000 0.797 241 S HN 0.997 nan 8.310 nan 0.000 0.493 242 H N -2.507 116.537 119.070 -0.044 0.000 2.932 242 H HA 0.534 5.090 4.556 -0.000 0.000 0.307 242 H C -3.648 171.654 175.328 -0.043 0.000 1.391 242 H CA -2.156 53.869 56.048 -0.038 0.000 1.130 242 H CB -0.211 29.534 29.762 -0.027 0.000 1.836 242 H HN -0.258 nan 8.280 nan 0.000 0.522 243 P HA 0.263 nan 4.420 nan 0.000 0.271 243 P C -0.638 176.743 177.300 0.136 0.000 1.216 243 P CA 0.169 63.298 63.100 0.048 0.000 0.771 243 P CB 0.504 32.248 31.700 0.072 0.000 0.864 244 I N 2.288 122.880 120.570 0.037 0.000 2.533 244 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 244 I C -0.041 176.181 176.117 0.175 0.000 1.056 244 I CA -0.374 61.001 61.300 0.126 0.000 1.057 244 I CB 2.271 40.320 38.000 0.083 0.000 1.240 244 I HN 0.285 nan 8.210 nan 0.000 0.423 245 E N 4.851 125.200 120.200 0.249 0.000 2.542 245 E HA 0.477 4.827 4.350 -0.000 0.000 0.298 245 E C -1.799 174.945 176.600 0.239 0.000 0.980 245 E CA -0.204 56.382 56.400 0.310 0.000 0.792 245 E CB 1.406 31.321 29.700 0.358 0.000 1.463 245 E HN 0.584 nan 8.360 nan 0.000 0.389 246 S N 2.718 118.550 115.700 0.221 0.000 2.549 246 S HA 0.548 5.018 4.470 -0.000 0.000 0.280 246 S C -1.593 172.996 174.600 -0.019 0.000 1.109 246 S CA -0.717 57.566 58.200 0.138 0.000 0.905 246 S CB 1.602 64.913 63.200 0.186 0.000 1.081 246 S HN 0.503 nan 8.310 nan 0.000 0.477 247 L N 2.795 123.893 121.223 -0.208 0.000 2.313 247 L HA 0.779 5.119 4.340 -0.000 0.000 0.283 247 L C -1.933 174.775 176.870 -0.270 0.000 1.013 247 L CA -0.132 54.615 54.840 -0.155 0.000 0.816 247 L CB 0.258 42.251 42.059 -0.109 0.000 1.236 247 L HN 0.561 nan 8.230 nan 0.000 0.419 248 F N 1.874 122.000 119.950 0.292 0.000 2.577 248 F HA 0.654 5.181 4.527 -0.000 0.000 0.318 248 F C 0.556 176.534 175.800 0.297 0.000 1.065 248 F CA -0.534 57.686 58.000 0.367 0.000 0.929 248 F CB 2.161 41.282 39.000 0.202 0.000 1.237 248 F HN 0.570 nan 8.300 nan 0.000 0.468 249 S N 1.815 117.813 115.700 0.497 0.000 2.632 249 S HA 0.756 5.226 4.470 -0.000 0.000 0.267 249 S C -0.663 173.950 174.600 0.021 0.000 1.276 249 S CA -0.778 57.362 58.200 -0.099 0.000 0.998 249 S CB 0.926 64.061 63.200 -0.109 0.000 0.953 249 S HN 0.536 nan 8.310 nan 0.000 0.547 250 L N 1.190 122.340 121.223 -0.121 0.000 2.330 250 L HA 0.675 5.015 4.340 -0.000 0.000 0.271 250 L C 0.029 176.868 176.870 -0.051 0.000 1.013 250 L CA -0.839 53.967 54.840 -0.057 0.000 0.816 250 L CB 1.782 43.802 42.059 -0.064 0.000 1.287 250 L HN 0.916 nan 8.230 nan 0.000 0.435 251 K N -0.756 119.625 120.400 -0.031 0.000 2.495 251 K HA 0.537 4.857 4.320 -0.000 0.000 0.268 251 K C -1.703 174.883 176.600 -0.024 0.000 1.008 251 K CA -1.067 55.209 56.287 -0.020 0.000 0.882 251 K CB 1.696 34.199 32.500 0.005 0.000 1.443 251 K HN 0.178 nan 8.250 nan 0.000 0.447 252 D N 1.475 121.866 120.400 -0.015 0.000 2.345 252 D HA 0.331 4.971 4.640 -0.000 0.000 0.247 252 D C 0.176 176.498 176.300 0.036 0.000 1.108 252 D CA -0.136 53.864 54.000 -0.001 0.000 0.894 252 D CB 0.810 41.611 40.800 0.002 0.000 1.203 252 D HN 0.581 nan 8.370 nan 0.000 0.430 253 I N -2.442 118.175 120.570 0.079 0.000 3.067 253 I HA 0.512 4.682 4.170 -0.000 0.000 0.312 253 I C -0.825 175.357 176.117 0.109 0.000 1.073 253 I CA -1.026 60.329 61.300 0.092 0.000 1.016 253 I CB 2.283 40.350 38.000 0.110 0.000 1.227 253 I HN -0.108 nan 8.210 nan 0.000 0.456 254 D N 3.140 123.586 120.400 0.077 0.000 2.232 254 D HA 0.496 5.136 4.640 -0.000 0.000 0.242 254 D C -0.809 175.524 176.300 0.054 0.000 1.093 254 D CA -0.068 53.972 54.000 0.067 0.000 0.845 254 D CB 2.518 43.343 40.800 0.042 0.000 1.124 254 D HN 0.301 nan 8.370 nan 0.000 0.467 255 V N 3.548 123.494 119.914 0.054 0.000 2.482 255 V HA 0.193 4.313 4.120 -0.000 0.000 0.295 255 V C 0.036 176.134 176.094 0.007 0.000 1.026 255 V CA -0.987 61.314 62.300 0.002 0.000 0.856 255 V CB 1.364 33.142 31.823 -0.074 0.000 1.001 255 V HN 0.543 nan 8.190 nan 0.000 0.424 256 N N 3.972 122.671 118.700 -0.001 0.000 2.714 256 N HA -0.205 4.535 4.740 -0.000 0.000 0.253 256 N C 1.200 176.719 175.510 0.014 0.000 1.024 256 N CA 1.475 54.526 53.050 0.003 0.000 0.726 256 N CB -0.892 37.594 38.487 -0.002 0.000 0.908 256 N HN 1.607 nan 8.380 nan 0.000 0.542 257 G N -1.132 107.678 108.800 0.018 0.000 2.168 257 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.263 257 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.263 257 G C 0.026 174.944 174.900 0.029 0.000 0.977 257 G CA 1.111 46.223 45.100 0.020 0.000 0.659 257 G HN 0.702 nan 8.290 nan 0.000 0.533 258 K N 0.488 120.914 120.400 0.043 0.000 2.469 258 K HA 0.581 4.901 4.320 -0.000 0.000 0.254 258 K C 0.570 177.222 176.600 0.087 0.000 0.939 258 K CA -0.094 56.228 56.287 0.059 0.000 0.812 258 K CB 1.321 33.861 32.500 0.066 0.000 1.301 258 K HN 0.238 nan 8.250 nan 0.000 0.433 259 T N -0.108 114.497 114.554 0.084 0.000 2.913 259 T HA 0.407 4.757 4.350 -0.000 0.000 0.297 259 T C -0.377 174.431 174.700 0.181 0.000 1.029 259 T CA -0.390 61.772 62.100 0.103 0.000 1.104 259 T CB 0.390 69.291 68.868 0.056 0.000 0.964 259 T HN 0.406 nan 8.240 nan 0.000 0.532 260 F N 1.353 121.312 119.950 0.015 0.000 2.581 260 F HA 0.634 5.161 4.527 -0.000 0.000 0.311 260 F C -0.558 175.244 175.800 0.003 0.000 1.113 260 F CA -1.206 56.804 58.000 0.018 0.000 0.935 260 F CB 1.956 40.969 39.000 0.021 0.000 1.232 260 F HN 0.826 nan 8.300 nan 0.000 0.445 261 R N 4.317 124.320 120.500 -0.829 0.000 2.561 261 R HA 0.767 5.107 4.340 -0.000 0.000 0.297 261 R C -0.488 175.172 176.300 -1.067 0.000 0.969 261 R CA -0.043 55.662 56.100 -0.659 0.000 0.879 261 R CB 1.706 31.819 30.300 -0.311 0.000 1.178 261 R HN 1.147 nan 8.270 nan 0.000 0.445 262 G N 1.650 110.071 108.800 -0.631 0.000 2.288 262 G HA2 0.328 4.288 3.960 -0.000 0.000 0.227 262 G HA3 0.328 4.288 3.960 -0.000 0.000 0.227 262 G C -1.822 173.068 174.900 -0.017 0.000 1.339 262 G CA -0.276 44.576 45.100 -0.414 0.000 1.057 262 G HN 0.849 nan 8.290 nan 0.000 0.470 263 A N -1.544 121.327 122.820 0.085 0.000 2.479 263 A HA 0.995 5.315 4.320 -0.000 0.000 0.296 263 A C -0.009 177.639 177.584 0.107 0.000 1.121 263 A CA 0.245 52.342 52.037 0.099 0.000 0.743 263 A CB 1.216 20.210 19.000 -0.009 0.000 1.323 263 A HN 2.603 nan 8.150 nan 0.000 0.415 264 C N -0.421 118.881 119.300 0.003 0.000 3.173 264 C HA 0.862 5.322 4.460 -0.000 0.000 0.310 264 C C -1.116 173.828 174.990 -0.076 0.000 1.306 264 C CA -0.800 58.167 59.018 -0.085 0.000 1.426 264 C CB 0.167 27.832 27.740 -0.126 0.000 1.800 264 C HN 0.757 nan 8.230 nan 0.000 0.470 265 I N 1.942 122.459 120.570 -0.089 0.000 2.410 265 I HA 0.439 4.609 4.170 -0.000 0.000 0.286 265 I C -0.287 175.917 176.117 0.144 0.000 1.009 265 I CA -0.076 61.244 61.300 0.034 0.000 1.111 265 I CB 1.479 39.528 38.000 0.082 0.000 1.262 265 I HN 0.714 nan 8.210 nan 0.000 0.443 266 E N 4.723 124.999 120.200 0.127 0.000 2.151 266 E HA 0.242 4.592 4.350 -0.000 0.000 0.275 266 E C -1.096 175.572 176.600 0.114 0.000 0.936 266 E CA -0.601 55.874 56.400 0.124 0.000 0.777 266 E CB 2.178 31.902 29.700 0.040 0.000 1.108 266 E HN 0.366 nan 8.360 nan 0.000 0.401 267 D N 2.711 123.191 120.400 0.133 0.000 2.458 267 D HA 0.244 4.884 4.640 -0.000 0.000 0.258 267 D C 0.524 176.826 176.300 0.004 0.000 1.134 267 D CA -0.347 53.640 54.000 -0.021 0.000 0.915 267 D CB 1.023 41.683 40.800 -0.232 0.000 1.028 267 D HN 0.520 nan 8.370 nan 0.000 0.508 268 A N 2.430 125.247 122.820 -0.005 0.000 1.940 268 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 268 A C 2.164 179.740 177.584 -0.013 0.000 1.176 268 A CA 2.043 54.078 52.037 -0.004 0.000 0.631 268 A CB -0.477 18.517 19.000 -0.011 0.000 0.814 268 A HN 0.573 nan 8.150 nan 0.000 0.446 269 S N -0.770 114.911 115.700 -0.032 0.000 2.419 269 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 269 S C 1.413 175.996 174.600 -0.029 0.000 1.019 269 S CA 1.532 59.711 58.200 -0.035 0.000 0.982 269 S CB -0.137 63.032 63.200 -0.052 0.000 0.789 269 S HN 0.444 nan 8.310 nan 0.000 0.490 270 K N 0.888 121.272 120.400 -0.026 0.000 2.387 270 K HA 0.267 4.587 4.320 -0.000 0.000 0.203 270 K C 0.294 176.910 176.600 0.027 0.000 1.030 270 K CA 0.110 56.394 56.287 -0.005 0.000 1.099 270 K CB -0.433 32.057 32.500 -0.017 0.000 0.863 270 K HN 0.449 nan 8.250 nan 0.000 0.529 271 N N 1.410 120.125 118.700 0.025 0.000 2.710 271 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 271 N C -1.394 174.152 175.510 0.060 0.000 1.059 271 N CA 1.087 54.157 53.050 0.033 0.000 0.720 271 N CB -0.794 37.706 38.487 0.021 0.000 0.983 271 N HN 0.090 nan 8.380 nan 0.000 0.544 272 T N 0.150 114.768 114.554 0.106 0.000 2.893 272 T HA 0.465 4.815 4.350 -0.000 0.000 0.293 272 T C -0.315 174.507 174.700 0.203 0.000 1.027 272 T CA -0.755 61.439 62.100 0.156 0.000 0.988 272 T CB 2.280 71.300 68.868 0.254 0.000 1.043 272 T HN 0.288 nan 8.240 nan 0.000 0.461 273 R N 2.028 122.575 120.500 0.078 0.000 2.534 273 R HA 0.679 5.019 4.340 -0.000 0.000 0.301 273 R C -1.518 174.672 176.300 -0.184 0.000 0.961 273 R CA -0.565 55.534 56.100 -0.002 0.000 0.871 273 R CB 1.246 31.526 30.300 -0.034 0.000 1.170 273 R HN 0.455 nan 8.270 nan 0.000 0.446 274 V N 5.172 124.870 119.914 -0.361 0.000 2.407 274 V HA 0.316 4.436 4.120 -0.000 0.000 0.278 274 V C -0.256 175.638 176.094 -0.334 0.000 1.037 274 V CA -0.525 61.506 62.300 -0.448 0.000 0.900 274 V CB 1.605 33.028 31.823 -0.667 0.000 0.983 274 V HN 0.495 nan 8.190 nan 0.000 0.459 275 V N 5.514 125.186 119.914 -0.404 0.000 2.459 275 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 275 V C -0.954 174.969 176.094 -0.285 0.000 1.029 275 V CA -0.760 61.276 62.300 -0.439 0.000 0.874 275 V CB 1.760 33.060 31.823 -0.871 0.000 0.985 275 V HN 0.735 nan 8.190 nan 0.000 0.438 276 Y N 4.278 124.460 120.300 -0.198 0.000 2.686 276 Y HA 0.502 5.052 4.550 -0.000 0.000 0.331 276 Y C 0.094 175.979 175.900 -0.024 0.000 0.996 276 Y CA -1.235 56.808 58.100 -0.095 0.000 1.293 276 Y CB 0.949 39.340 38.460 -0.116 0.000 1.092 276 Y HN 0.838 nan 8.280 nan 0.000 0.524 280 S N -0.144 115.544 115.700 -0.020 0.000 2.547 280 S HA -0.018 4.452 4.470 -0.000 0.000 0.235 280 S C 1.052 175.634 174.600 -0.030 0.000 0.980 280 S CA 1.206 59.392 58.200 -0.024 0.000 0.941 280 S CB -0.671 62.507 63.200 -0.037 0.000 0.763 280 S HN 0.707 nan 8.310 nan 0.000 0.532 281 E N 0.505 120.651 120.200 -0.091 0.000 2.265 281 E HA 0.015 4.365 4.350 -0.000 0.000 0.196 281 E C -0.556 175.956 176.600 -0.146 0.000 0.996 281 E CA 0.660 56.989 56.400 -0.118 0.000 0.832 281 E CB -0.255 29.300 29.700 -0.242 0.000 0.756 281 E HN 0.727 nan 8.360 nan 0.000 0.491 282 Y N 0.362 120.732 120.300 0.117 0.000 2.425 282 Y HA 0.224 4.774 4.550 0.000 0.000 0.347 282 Y C 1.033 176.946 175.900 0.022 0.000 0.976 282 Y CA -0.203 57.954 58.100 0.094 0.000 1.190 282 Y CB 1.026 39.519 38.460 0.054 0.000 1.136 282 Y HN -0.191 nan 8.280 nan 0.000 0.517 283 K N 2.321 122.815 120.400 0.157 0.000 2.367 283 K HA 0.177 4.497 4.320 -0.000 0.000 0.195 283 K C -0.830 175.629 176.600 -0.234 0.000 1.060 283 K CA 0.281 56.559 56.287 -0.016 0.000 1.022 283 K CB 0.701 33.212 32.500 0.018 0.000 0.894 283 K HN 0.468 nan 8.250 nan 0.000 0.540 284 Y N 0.012 120.340 120.300 0.047 0.000 2.609 284 Y HA 0.561 5.111 4.550 -0.000 0.000 0.342 284 Y C -0.966 174.971 175.900 0.060 0.000 1.058 284 Y CA -1.174 56.938 58.100 0.019 0.000 1.055 284 Y CB 2.075 40.481 38.460 -0.091 0.000 1.292 284 Y HN -0.217 nan 8.280 nan 0.000 0.476 285 L N 1.057 122.432 121.223 0.254 0.000 2.549 285 L HA 0.766 5.106 4.340 -0.000 0.000 0.259 285 L C -2.063 174.930 176.870 0.205 0.000 0.934 285 L CA -0.688 54.262 54.840 0.184 0.000 0.865 285 L CB 1.824 43.957 42.059 0.124 0.000 1.352 285 L HN 0.444 nan 8.230 nan 0.000 0.410 286 V N 5.272 125.274 119.914 0.146 0.000 2.435 286 V HA 0.490 4.610 4.120 -0.000 0.000 0.290 286 V C -0.203 175.991 176.094 0.167 0.000 1.030 286 V CA -0.414 61.966 62.300 0.134 0.000 0.881 286 V CB 1.748 33.606 31.823 0.060 0.000 0.983 286 V HN 0.621 nan 8.190 nan 0.000 0.445 287 I N 4.793 125.495 120.570 0.220 0.000 2.378 287 I HA 0.620 4.790 4.170 -0.000 0.000 0.291 287 I C -1.628 174.668 176.117 0.298 0.000 0.992 287 I CA -0.491 60.947 61.300 0.229 0.000 1.154 287 I CB 1.271 39.392 38.000 0.202 0.000 1.315 287 I HN 0.849 nan 8.210 nan 0.000 0.448 288 W N 8.989 130.315 121.300 0.043 0.000 3.132 288 W HA 0.387 5.047 4.660 -0.000 0.000 0.337 288 W C -0.927 175.570 176.519 -0.037 0.000 1.082 288 W CA -0.714 56.643 57.345 0.020 0.000 1.242 288 W CB 1.123 30.593 29.460 0.016 0.000 1.354 288 W HN 0.558 nan 8.180 nan 0.000 0.461 289 N N 3.577 121.912 118.700 -0.609 0.000 2.238 289 N HA 0.134 4.874 4.740 -0.000 0.000 0.222 289 N C -0.068 174.771 175.510 -1.118 0.000 1.133 289 N CA 0.221 52.826 53.050 -0.743 0.000 0.854 289 N CB -0.211 38.034 38.487 -0.402 0.000 1.041 289 N HN 0.487 nan 8.380 nan 0.000 0.510 293 D N 0.000 120.325 120.400 -0.125 0.000 2.501 293 D HA 0.185 4.825 4.640 -0.000 0.000 0.224 293 D C 0.996 177.281 176.300 -0.025 0.000 1.202 293 D CA -0.204 53.760 54.000 -0.060 0.000 0.829 293 D CB 0.225 41.003 40.800 -0.037 0.000 1.023 293 D HN 0.291 nan 8.370 nan 0.000 0.499 294 K N 0.757 121.142 120.400 -0.025 0.000 2.478 294 K HA 0.140 4.460 4.320 -0.000 0.000 0.205 294 K C -0.098 176.606 176.600 0.173 0.000 1.033 294 K CA -0.511 55.833 56.287 0.093 0.000 1.091 294 K CB 0.725 33.340 32.500 0.191 0.000 0.844 294 K HN -0.205 nan 8.250 nan 0.000 0.507 295 K N -0.040 120.408 120.400 0.079 0.000 3.160 295 K HA -0.219 4.101 4.320 -0.000 0.000 0.280 295 K C -0.700 176.019 176.600 0.197 0.000 1.154 295 K CA 1.252 57.595 56.287 0.094 0.000 0.822 295 K CB -2.679 29.869 32.500 0.080 0.000 1.239 295 K HN 0.551 nan 8.250 nan 0.000 0.489 296 Y N -3.033 117.251 120.300 -0.028 0.000 2.638 296 Y HA 0.742 5.292 4.550 -0.000 0.000 0.335 296 Y C -1.305 174.581 175.900 -0.023 0.000 1.155 296 Y CA -0.894 57.208 58.100 0.003 0.000 1.046 296 Y CB 1.295 39.749 38.460 -0.010 0.000 1.303 296 Y HN 0.102 nan 8.280 nan 0.000 0.460 297 A N 0.744 123.553 122.820 -0.020 0.000 2.549 297 A HA 0.696 5.016 4.320 -0.000 0.000 0.297 297 A C -1.686 176.007 177.584 0.182 0.000 1.061 297 A CA -0.691 51.260 52.037 -0.143 0.000 0.690 297 A CB 0.950 19.920 19.000 -0.051 0.000 1.287 297 A HN 0.993 nan 8.150 nan 0.000 0.402 298 C N 1.665 121.070 119.300 0.175 0.000 2.330 298 C HA 0.661 5.121 4.460 -0.000 0.000 0.344 298 C C 0.057 175.232 174.990 0.308 0.000 1.273 298 C CA -0.179 59.052 59.018 0.356 0.000 1.879 298 C CB -0.787 27.224 27.740 0.452 0.000 2.376 298 C HN 0.577 nan 8.230 nan 0.000 0.534 299 I N 3.248 124.059 120.570 0.402 0.000 2.448 299 I HA 0.275 4.445 4.170 -0.000 0.000 0.281 299 I C -0.338 176.003 176.117 0.373 0.000 1.027 299 I CA 0.049 61.555 61.300 0.344 0.000 1.111 299 I CB 0.938 39.132 38.000 0.323 0.000 1.236 299 I HN 0.693 nan 8.210 nan 0.000 0.452 300 E N 8.238 128.563 120.200 0.207 0.000 2.346 300 E HA 0.287 4.637 4.350 -0.000 0.000 0.239 300 E C -2.533 174.138 176.600 0.118 0.000 0.943 300 E CA -1.838 54.650 56.400 0.147 0.000 0.751 300 E CB 1.254 30.954 29.700 -0.001 0.000 1.241 300 E HN 0.268 nan 8.360 nan 0.000 0.423 301 P HA 0.004 nan 4.420 nan 0.000 0.271 301 P C -0.703 176.703 177.300 0.177 0.000 1.218 301 P CA -0.073 63.032 63.100 0.008 0.000 0.780 301 P CB 0.983 32.453 31.700 -0.382 0.000 0.901 302 Q N -0.183 119.794 119.800 0.295 0.000 2.379 302 Q HA 0.263 4.603 4.340 -0.000 0.000 0.278 302 Q C 0.922 177.123 176.000 0.335 0.000 1.068 302 Q CA -0.641 55.340 55.803 0.296 0.000 0.816 302 Q CB 1.689 30.514 28.738 0.144 0.000 1.387 302 Q HN 0.449 nan 8.270 nan 0.000 0.413 303 T N -2.601 112.060 114.554 0.179 0.000 2.995 303 T HA -0.026 4.324 4.350 -0.000 0.000 0.269 303 T C 0.828 175.579 174.700 0.085 0.000 1.091 303 T CA 1.030 63.161 62.100 0.051 0.000 1.128 303 T CB -0.017 68.731 68.868 -0.199 0.000 0.891 303 T HN 0.551 nan 8.240 nan 0.000 0.492 304 S N -0.517 115.215 115.700 0.053 0.000 2.638 304 S HA 0.628 5.098 4.470 -0.000 0.000 0.274 304 S C -0.633 173.726 174.600 -0.400 0.000 1.157 304 S CA -1.241 56.923 58.200 -0.060 0.000 0.826 304 S CB 1.264 64.408 63.200 -0.094 0.000 1.139 304 S HN 0.344 nan 8.310 nan 0.000 0.474 305 I N 1.346 121.324 120.570 -0.987 0.000 2.993 305 I HA 0.243 4.413 4.170 -0.000 0.000 0.286 305 I C 0.064 175.818 176.117 -0.606 0.000 1.215 305 I CA -0.841 59.678 61.300 -1.301 0.000 1.393 305 I CB 0.291 37.403 38.000 -1.481 0.000 1.371 305 I HN 0.630 nan 8.210 nan 0.000 0.602 306 I N 6.444 126.725 120.570 -0.483 0.000 2.845 306 I HA -0.156 4.014 4.170 -0.000 0.000 0.296 306 I C 1.051 176.987 176.117 -0.301 0.000 1.216 306 I CA 0.696 61.812 61.300 -0.306 0.000 1.438 306 I CB -0.214 37.645 38.000 -0.235 0.000 1.342 306 I HN 0.829 nan 8.210 nan 0.000 0.577 307 N N 3.155 121.703 118.700 -0.253 0.000 2.741 307 N HA -0.226 4.514 4.740 -0.000 0.000 0.250 307 N C 1.289 176.607 175.510 -0.320 0.000 1.115 307 N CA 1.003 53.905 53.050 -0.247 0.000 0.724 307 N CB -0.731 37.641 38.487 -0.192 0.000 1.090 307 N HN 0.802 nan 8.380 nan 0.000 0.558 308 S N -1.521 113.966 115.700 -0.355 0.000 2.387 308 S HA -0.076 4.394 4.470 -0.000 0.000 0.230 308 S C -0.710 173.536 174.600 -0.591 0.000 1.035 308 S CA 1.238 59.212 58.200 -0.377 0.000 1.014 308 S CB -0.907 62.151 63.200 -0.237 0.000 0.836 308 S HN 0.377 nan 8.310 nan 0.000 0.466 309 P HA 0.067 nan 4.420 nan 0.000 0.225 309 P C 0.700 177.622 177.300 -0.631 0.000 1.148 309 P CA 0.903 63.233 63.100 -1.285 0.000 0.779 309 P CB -0.129 30.642 31.700 -1.547 0.000 0.780 310 N N -1.153 117.309 118.700 -0.397 0.000 2.220 310 N HA 0.053 4.793 4.740 -0.000 0.000 0.195 310 N C 0.269 175.676 175.510 -0.172 0.000 1.123 310 N CA 0.153 53.074 53.050 -0.215 0.000 0.874 310 N CB 0.532 38.933 38.487 -0.143 0.000 0.995 310 N HN 0.075 nan 8.380 nan 0.000 0.498 311 V N -0.464 119.329 119.914 -0.201 0.000 2.881 311 V HA 0.294 4.414 4.120 -0.000 0.000 0.303 311 V C 0.478 176.514 176.094 -0.095 0.000 1.070 311 V CA -0.611 61.606 62.300 -0.139 0.000 1.074 311 V CB 1.008 32.734 31.823 -0.162 0.000 1.012 311 V HN -0.082 nan 8.190 nan 0.000 0.482 312 K N 4.028 124.397 120.400 -0.051 0.000 2.765 312 K HA 0.568 4.888 4.320 -0.000 0.000 0.246 312 K C -0.962 175.636 176.600 -0.003 0.000 1.254 312 K CA 0.017 56.289 56.287 -0.025 0.000 1.219 312 K CB -0.145 32.348 32.500 -0.013 0.000 1.747 312 K HN 0.598 nan 8.250 nan 0.000 0.372 313 L N -0.153 121.065 121.223 -0.009 0.000 2.393 313 L HA 0.324 4.664 4.340 -0.000 0.000 0.260 313 L C -0.292 176.588 176.870 0.018 0.000 1.002 313 L CA -1.260 53.592 54.840 0.020 0.000 0.818 313 L CB 1.979 44.052 42.059 0.024 0.000 1.369 313 L HN 0.192 nan 8.230 nan 0.000 0.412 314 D N 0.194 120.617 120.400 0.038 0.000 2.400 314 D HA 0.071 4.711 4.640 -0.000 0.000 0.238 314 D C 1.105 177.435 176.300 0.050 0.000 1.157 314 D CA 0.149 54.174 54.000 0.043 0.000 0.889 314 D CB 1.016 41.844 40.800 0.046 0.000 1.199 314 D HN 0.361 nan 8.370 nan 0.000 0.436 315 R N 0.931 121.468 120.500 0.062 0.000 2.120 315 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 315 R C 2.173 178.510 176.300 0.061 0.000 1.123 315 R CA 1.334 57.481 56.100 0.078 0.000 0.975 315 R CB -0.378 29.974 30.300 0.088 0.000 0.866 315 R HN 0.603 nan 8.270 nan 0.000 0.446 316 S N 0.100 115.832 115.700 0.053 0.000 2.399 316 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 316 S C 2.043 176.685 174.600 0.070 0.000 1.022 316 S CA 1.197 59.427 58.200 0.051 0.000 0.983 316 S CB -0.292 62.934 63.200 0.043 0.000 0.803 316 S HN 0.058 nan 8.310 nan 0.000 0.480 317 V N 2.376 122.340 119.914 0.083 0.000 2.426 317 V HA -0.043 4.077 4.120 -0.000 0.000 0.242 317 V C 3.097 179.265 176.094 0.124 0.000 1.036 317 V CA 1.590 63.963 62.300 0.121 0.000 1.044 317 V CB -0.763 31.148 31.823 0.148 0.000 0.688 317 V HN 0.766 nan 8.190 nan 0.000 0.462 318 S N 0.491 116.219 115.700 0.046 0.000 2.406 318 S HA 0.056 4.526 4.470 -0.000 0.000 0.228 318 S C 1.852 176.456 174.600 0.007 0.000 1.020 318 S CA 1.373 59.534 58.200 -0.064 0.000 0.965 318 S CB -0.036 63.108 63.200 -0.093 0.000 0.798 318 S HN 1.290 nan 8.310 nan 0.000 0.488 319 G N 0.386 109.234 108.800 0.080 0.000 2.179 319 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 319 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 319 G C -0.066 174.851 174.900 0.030 0.000 0.977 319 G CA 0.130 45.274 45.100 0.073 0.000 0.641 319 G HN 0.698 nan 8.290 nan 0.000 0.533 320 F N 2.228 122.106 119.950 -0.120 0.000 2.572 320 F HA 0.559 5.086 4.527 0.000 0.000 0.370 320 F C 0.654 176.390 175.800 -0.107 0.000 1.103 320 F CA 0.136 58.044 58.000 -0.153 0.000 1.286 320 F CB 0.493 39.388 39.000 -0.175 0.000 1.105 320 F HN 0.160 nan 8.300 nan 0.000 0.583 321 K N 2.842 122.705 120.400 -0.895 0.000 2.480 321 K HA 0.577 4.897 4.320 -0.000 0.000 0.258 321 K C -0.913 175.173 176.600 -0.857 0.000 0.990 321 K CA -0.990 54.906 56.287 -0.651 0.000 0.857 321 K CB 2.272 34.570 32.500 -0.337 0.000 1.384 321 K HN 0.672 nan 8.250 nan 0.000 0.446 322 T N -1.661 112.612 114.554 -0.469 0.000 2.906 322 T HA 0.596 4.946 4.350 -0.000 0.000 0.295 322 T C -0.677 173.921 174.700 -0.170 0.000 1.075 322 T CA -0.944 60.964 62.100 -0.319 0.000 1.005 322 T CB 0.824 69.568 68.868 -0.207 0.000 1.136 322 T HN 0.319 nan 8.240 nan 0.000 0.498 323 L N 1.991 123.143 121.223 -0.119 0.000 2.296 323 L HA 0.517 4.857 4.340 -0.000 0.000 0.286 323 L C 0.542 177.395 176.870 -0.028 0.000 1.023 323 L CA -1.098 53.705 54.840 -0.060 0.000 0.812 323 L CB 1.714 43.744 42.059 -0.048 0.000 1.223 323 L HN 0.658 nan 8.230 nan 0.000 0.421 324 K N 3.052 123.447 120.400 -0.008 0.000 2.149 324 K HA 0.252 4.572 4.320 -0.000 0.000 0.245 324 K C -2.332 174.287 176.600 0.032 0.000 1.024 324 K CA -1.579 54.717 56.287 0.015 0.000 0.899 324 K CB 0.128 32.636 32.500 0.013 0.000 1.038 324 K HN 0.247 nan 8.250 nan 0.000 0.496 325 P HA -0.059 nan 4.420 nan 0.000 0.261 325 P C -0.339 176.991 177.300 0.049 0.000 1.183 325 P CA 0.810 63.949 63.100 0.064 0.000 0.761 325 P CB 0.243 31.983 31.700 0.067 0.000 0.785 326 N N 0.233 118.967 118.700 0.057 0.000 2.863 326 N HA -0.231 4.509 4.740 -0.000 0.000 0.245 326 N C -0.064 175.462 175.510 0.026 0.000 1.001 326 N CA 1.115 54.191 53.050 0.043 0.000 0.901 326 N CB -1.166 37.342 38.487 0.036 0.000 1.124 326 N HN 0.577 nan 8.380 nan 0.000 0.582 327 E N 0.140 120.353 120.200 0.022 0.000 2.366 327 E HA 0.404 4.754 4.350 -0.000 0.000 0.266 327 E C -0.166 176.436 176.600 0.003 0.000 1.051 327 E CA 0.141 56.546 56.400 0.008 0.000 0.884 327 E CB 0.603 30.305 29.700 0.003 0.000 1.006 327 E HN 0.390 nan 8.360 nan 0.000 0.417 328 S N 2.863 118.559 115.700 -0.006 0.000 2.638 328 S HA 0.551 5.021 4.470 -0.000 0.000 0.302 328 S C -1.327 173.287 174.600 0.024 0.000 1.096 328 S CA -0.967 57.228 58.200 -0.009 0.000 0.953 328 S CB 1.038 64.216 63.200 -0.037 0.000 1.107 328 S HN 0.648 nan 8.310 nan 0.000 0.503 329 W N 1.976 123.167 121.300 -0.180 0.000 2.736 329 W HA 0.689 5.349 4.660 -0.000 0.000 0.335 329 W C -0.937 175.472 176.519 -0.184 0.000 1.059 329 W CA -0.302 56.932 57.345 -0.185 0.000 1.226 329 W CB 1.972 31.298 29.460 -0.223 0.000 1.416 329 W HN 1.057 nan 8.180 nan 0.000 0.505 330 S N 4.051 119.091 115.700 -1.101 0.000 2.540 330 S HA 0.912 5.382 4.470 -0.000 0.000 0.275 330 S C -0.800 172.828 174.600 -1.621 0.000 1.123 330 S CA -0.681 56.836 58.200 -1.139 0.000 0.907 330 S CB 1.591 64.487 63.200 -0.506 0.000 1.081 330 S HN 1.078 nan 8.310 nan 0.000 0.476 331 G N 0.546 108.579 108.800 -1.279 0.000 2.612 331 G HA2 0.668 4.628 3.960 -0.000 0.000 0.298 331 G HA3 0.668 4.628 3.960 -0.000 0.000 0.298 331 G C -1.645 173.190 174.900 -0.108 0.000 1.336 331 G CA -0.876 43.823 45.100 -0.668 0.000 0.953 331 G HN 0.989 nan 8.290 nan 0.000 0.482 332 V N -0.204 119.737 119.914 0.045 0.000 2.656 332 V HA 0.581 4.701 4.120 -0.000 0.000 0.307 332 V C -0.395 175.794 176.094 0.159 0.000 1.051 332 V CA -0.625 61.725 62.300 0.083 0.000 0.893 332 V CB 1.430 33.254 31.823 0.000 0.000 0.999 332 V HN 0.947 nan 8.190 nan 0.000 0.426 333 C N 3.751 123.117 119.300 0.109 0.000 2.779 333 C HA 0.721 5.181 4.460 -0.000 0.000 0.314 333 C C -0.193 174.874 174.990 0.130 0.000 1.231 333 C CA -1.153 57.911 59.018 0.075 0.000 1.652 333 C CB 1.979 29.738 27.740 0.032 0.000 2.198 333 C HN 0.899 nan 8.230 nan 0.000 0.483 334 K N 1.429 121.943 120.400 0.191 0.000 2.422 334 K HA 0.778 5.098 4.320 -0.000 0.000 0.251 334 K C -1.653 175.122 176.600 0.292 0.000 0.933 334 K CA -0.379 56.056 56.287 0.247 0.000 0.798 334 K CB 1.877 34.561 32.500 0.306 0.000 1.238 334 K HN 0.488 nan 8.250 nan 0.000 0.428 335 L N 3.977 125.328 121.223 0.214 0.000 2.381 335 L HA 0.593 4.933 4.340 -0.000 0.000 0.274 335 L C -1.244 175.696 176.870 0.117 0.000 0.988 335 L CA -0.917 53.977 54.840 0.089 0.000 0.824 335 L CB 0.963 43.028 42.059 0.010 0.000 1.263 335 L HN 0.696 nan 8.230 nan 0.000 0.410 336 Y N 1.559 121.862 120.300 0.005 0.000 2.689 336 Y HA 0.740 5.290 4.550 -0.000 0.000 0.333 336 Y C -1.205 174.737 175.900 0.070 0.000 1.208 336 Y CA -1.420 56.697 58.100 0.028 0.000 1.055 336 Y CB 1.075 39.549 38.460 0.023 0.000 1.304 336 Y HN 0.244 nan 8.280 nan 0.000 0.455 337 I N 1.785 122.553 120.570 0.329 0.000 2.530 337 I HA 0.539 4.709 4.170 -0.000 0.000 0.297 337 I C -0.811 175.415 176.117 0.183 0.000 1.011 337 I CA -0.707 60.668 61.300 0.125 0.000 1.107 337 I CB 2.114 40.157 38.000 0.070 0.000 1.285 337 I HN 0.829 nan 8.210 nan 0.000 0.436 338 E N 3.946 124.204 120.200 0.096 0.000 2.408 338 E HA 0.482 4.832 4.350 -0.000 0.000 0.275 338 E C -1.464 175.169 176.600 0.055 0.000 0.935 338 E CA -1.043 55.419 56.400 0.103 0.000 0.775 338 E CB 1.318 31.107 29.700 0.148 0.000 1.277 338 E HN 0.340 nan 8.360 nan 0.000 0.455 339 N N 0.000 118.728 118.700 0.047 0.000 1.763 339 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 339 N CA 0.000 53.071 53.050 0.035 0.000 0.885 339 N CB 0.000 38.503 38.487 0.026 0.000 1.341 339 N HN 0.000 nan 8.380 nan 0.000 0.667